Structure of molecule 974

Molecule card · MolClass #974

LOPAC 01193

LOPAC 01193: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
RX 821002 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957683P.falciparum Sensitivity · compound_name
56463280Antifungal Pump Inhibitors · compound_name
MolClass ID
974
InChIKey
HQGWKNGAKBPTBX-UHFFFAOYSA-N
Canonical SMILES
COC1(COc2ccccc2(O1))C3=NCCN3
Standard InChI
InChI=1S/C12H14N2O3/c1-15-12(11-13-6-7-14-11)8-16-9-4-2-3-5-10(9)17-12/h2-5H,6-8H2,1H3,(H,13,14)
Stored Murcko scaffold
N1=C(NCC1)C2Oc3ccccc3OC2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
52.08 Ų
CDK 2.12 · 2026-08-19
Molecular weight
234.252 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.543
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1011

  • P.falciparum Sensitivity

    Dataset #8 · 11957683

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463280