Structure of molecule 1206

Molecule card · MolClass #1206

LOPAC 00603

LOPAC 00603: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

3 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
(+)-HydrastineCompound induced Neuronal Stem Cell Differentiation · compound_name
1309P.falciparum Sensitivity · compound_name
MolClass ID
1206
InChIKey
JZUTXVTYJDCMDU-UHFFFAOYSA-N
Canonical SMILES
[H]C2(OC(=O)c1c2(ccc(OC)c1(OC)))C3([H])(c4cc5OCOc5(cc4(CCN3(C))))
Standard InChI
InChI=1S/C21H21NO6/c1-22-7-6-11-8-15-16(27-10-26-15)9-13(11)18(22)19-12-4-5-14(24-2)20(25-3)17(12)21(23)28-19/h4-5,8-9,18-19H,6-7,10H2,1-3H3
Stored Murcko scaffold
O1[CH]c2ccccc2C1C3NCCc4cc5OCOc5cc43

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
66.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
383.395 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.58
CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
73.7%
Applicability domain
In domain
Scaffold similarity
69.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
83.1%
Applicability domain
In domain
Scaffold similarity
63.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.5%
Applicability domain
Outside domain
Scaffold similarity
45.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
63.0%
Applicability domain
Outside domain
Scaffold similarity
39.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
88.7%
Applicability domain
Outside domain
Scaffold similarity
36.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
48.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
46.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
54.0%
Applicability domain
Outside domain
Scaffold similarity
39.1%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
64.0%
Applicability domain
Outside domain
Scaffold similarity
44.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
91.9%
Applicability domain
In domain
Scaffold similarity
62.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.4%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
Outside domain
Scaffold similarity
28.2%

Recorded

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence
75.6%
Applicability domain
In domain
Scaffold similarity
73.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1252

  • Toxicity Benchmark

    Dataset #5 · 118-08-1

  • P.falciparum Sensitivity

    Dataset #8 · 1309