Molecule card · MolClass #24838
C457-0077
C457-0077: 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
- C457-0077Compound aggregation · compound_name
- MolClass ID
- 24838
- InChIKey
- BBUORGAFVIHCGN-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(NC(=O)C2=CN=C1N(C=CS1)C2(=O))
- Standard InChI
- InChI=1S/C14H11N3O2S/c1-9-4-2-3-5-11(9)16-12(18)10-8-15-14-17(13(10)19)6-7-20-14/h2-8H,1H3,(H,16,18)
- Stored Murcko scaffold
- N=1C=C([CH]Nc2ccccc2)[CH]N3C=CSC13
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.01
- 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 · C457-0077