Molecule card · MolClass #29971
49822280
49822280: 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
- 49822280Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29971
- InChIKey
- YTHYTPGVHVCBTE-SEYXRHQNSA-N
- Canonical SMILES
- Cc2cccc(C(=O)N=C1N(C)C=CS1)c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H11N3O3S/c1-8-4-3-5-9(10(8)15(17)18)11(16)13-12-14(2)6-7-19-12/h3-7H,1-2H3/b13-12-
- Stored Murcko scaffold
- N([CH]c1ccccc1)=C2SC=CN2
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
- 3
- 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
- 101.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 277.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.292
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 49822280