Molecule card · MolClass #34725
24782510
24782510: 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
- 24782510Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34725
- InChIKey
- QBCITBOVZPWISQ-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(c2cccc1nonc12)N3CCN(CC3)c4ccccc4(F)
- Standard InChI
- InChI=1S/C16H15FN4O3S/c17-12-4-1-2-6-14(12)20-8-10-21(11-9-20)25(22,23)15-7-3-5-13-16(15)19-24-18-13/h1-7H,8-11H2
- Stored Murcko scaffold
- n1onc2c1cccc2SN3CCN(c4ccccc4)CC3
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
- 4
- 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
- 87.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.852
- 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 · 24782510