Molecule card · MolClass #24645
2515-5473
2515-5473: 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
- 2515-5473Compound aggregation · compound_name
- MolClass ID
- 24645
- InChIKey
- FEBBKUBNGLFVAS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)NCC3=NNC(N3(c2cccc(c2)Cl))=S
- Standard InChI
- InChI=1S/C17H15ClN4OS/c1-11-5-7-12(8-6-11)16(23)19-10-15-20-21-17(24)22(15)14-4-2-3-13(18)9-14/h2-9H,10H2,1H3,(H,19,23)(H,21,24)
- Stored Murcko scaffold
- N=1N[CH]N(c2ccccc2)C1CN[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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.847 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.976
- 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 · 2515-5473