Molecule card · MolClass #62364

RH 00102

RH 00102: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.

1 source records · 12 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: RH 00102Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 62364
InChIKey: DYPFPPGNJPPASW-UHFFFAOYSA-N
Canonical SMILES: OC=3c4cccc5c1CCCCc1n(C(=O)C=3(c2ccccc2))c45
Standard InChI: InChI=1S/C21H17NO2/c23-20-16-11-6-10-15-14-9-4-5-12-17(14)22(19(15)16)21(24)18(20)13-7-2-1-3-8-13/h1-3,6-8,10-11,23H,4-5,9,12H2
Stored Murcko scaffold: c1ccc(cc1)-c2cc3cccc4c3n(c2)c5c4CCCC5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.936; 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

active

Model confidence: 50.2%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.1%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 76.7%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 60.8%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 53.5%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 60.3%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 80.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 82.4%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

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: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 58.6%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RH 00102