Molecule card · MolClass #12957
1917087
1917087: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 12957
- InChIKey
- QQSHHAQRCLEMDU-CAOOACKPSA-N
- Canonical SMILES
- O=C(NN=Cc1ccc2OCOc2(c1))c3cccc(c3)Cl
- Standard InChI
- InChI=1S/C15H11ClN2O3/c16-12-3-1-2-11(7-12)15(19)18-17-8-10-4-5-13-14(6-10)21-9-20-13/h1-8H,9H2,(H,18,19)/b17-8+
- Stored Murcko scaffold
- N(=Cc1ccc2OCOc2c1)N[CH]c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.713 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.237
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1917087