Molecule card · MolClass #24801
C172-0417
C172-0417: 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
- C172-0417Compound aggregation · compound_name
- MolClass ID
- 24801
- InChIKey
- GFNIGVWZMSJNSQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1ccc(cc1)N3C(=O)Nc2ccsc2C3(=O))NCc4ccccc4
- Standard InChI
- InChI=1S/C21H17N3O3S/c25-18(22-13-15-4-2-1-3-5-15)12-14-6-8-16(9-7-14)24-20(26)19-17(10-11-28-19)23-21(24)27/h1-11H,12-13H2,(H,22,25)(H,23,27)
- Stored Murcko scaffold
- s1ccc2N[CH]N([CH]c12)c3ccc(cc3)C[CH]NCc4ccccc4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.445 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.329
- 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 · C172-0417