Molecule card · MolClass #24983
C498-0650
C498-0650: 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
- C498-0650Compound aggregation · compound_name
- MolClass ID
- 24983
- InChIKey
- SJKLOGFJAMSKGM-UHFFFAOYSA-N
- Canonical SMILES
- CN5C(=O)c3cc(C(=O)N1CCN(CC1)c2ccc(cc2)Cl)sc3c4ccccc45
- Standard InChI
- InChI=1S/C23H20ClN3O2S/c1-25-19-5-3-2-4-17(19)21-18(22(25)28)14-20(30-21)23(29)27-12-10-26(11-13-27)16-8-6-15(24)7-9-16/h2-9,14H,10-13H2,1H3
- Stored Murcko scaffold
- n1cc2cc(sc2c3ccccc13)[CH]N4CCN(c5ccccc5)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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.944 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.287
- 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 · C498-0650