Molecule card · MolClass #24706
4321-1036
4321-1036: 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
- Imported compound names
- 4321-1036Compound aggregation · compound_name
- MolClass ID
- 24706
- InChIKey
- BMHFYKFUMFQHOX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)c3nc2ccccc2s3)c4ccccc4
- Standard InChI
- InChI=1S/C20H14N2OS/c23-19(14-6-2-1-3-7-14)21-16-12-10-15(11-13-16)20-22-17-8-4-5-9-18(17)24-20/h1-13H,(H,21,23)
- Stored Murcko scaffold
- n1c(sc2ccccc12)-c3ccc(cc3)N[CH]c4ccccc4
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.
- 1922133#13599
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
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.475
- 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 aggregation
Dataset #16 · 4321-1036