Molecule card · MolClass #30040
7976621
7976621: 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
- 7976621Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30040
- InChIKey
- NQLIVLASGOOYQX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1csc(n1)C2=COc3cc(O)cc(C)c3(C2(=O))
- Standard InChI
- InChI=1S/C14H11NO3S/c1-7-3-9(16)4-11-12(7)13(17)10(5-18-11)14-15-8(2)6-19-14/h3-6,16H,1-2H3
- Stored Murcko scaffold
- n1ccsc1C2=COc3ccccc3[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.323
- 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 · 7976621