Molecule card · MolClass #24976
C303-0546
C303-0546: 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
- C303-0546Compound aggregation · compound_name
- MolClass ID
- 24976
- InChIKey
- BCBBPUMCBSEHDT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2nc5c(cc2(c1))cc(C(=O)N3CCN(CC3)Cc4ccccc4)s5
- Standard InChI
- InChI=1S/C24H23N3O2S/c1-29-20-7-8-21-18(14-20)13-19-15-22(30-23(19)25-21)24(28)27-11-9-26(10-12-27)16-17-5-3-2-4-6-17/h2-8,13-15H,9-12,16H2,1H3
- Stored Murcko scaffold
- n1c2sc(cc2cc3ccccc13)[CH]N4CCN(Cc5ccccc5)CC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.525 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.429
- 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 · C303-0546