Molecule card · MolClass #15567
1973357
1973357: 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
- 15567
- InChIKey
- AOJKGZMCFCCQCS-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C=C3C(=O)n2c4cc(C)c(C)c(c4(nc2S3))Br
- Standard InChI
- InChI=1S/C19H15BrN2O3S/c1-9-6-12-17(16(20)10(9)2)21-19-22(12)18(24)15(26-19)8-11-4-5-13(23)14(7-11)25-3/h4-8,23H,1-3H3
- Stored Murcko scaffold
- n1c2ccccc2n3[CH]C(Sc13)=Cc4ccccc4
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.
- 1776066#15534
- 3062-0602#24652
- 24780863#40826
- 14745181#41677
- COc1cc(cc(OC)c1OC(=O)N(C)C)C=C1Sc2nc3ccccc3n2C1=O#151163
- COc1cc(cc(OC)c1OC)C=C1Sc2nc3ccccc3n2C1=O#151527
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.147
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1973357