Molecule card · MolClass #30136
24812640
24812640: 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
- 24812640Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30136
- InChIKey
- KHMXQPNKPSJRRL-UHFFFAOYSA-N
- Canonical SMILES
- O=C3c4oc1ccccc1c4(NC(N3(c2ccc(F)cc2))=S)
- Standard InChI
- InChI=1S/C16H9FN2O2S/c17-9-5-7-10(8-6-9)19-15(20)14-13(18-16(19)22)11-3-1-2-4-12(11)21-14/h1-8H,(H,18,22)
- Stored Murcko scaffold
- o1c2ccccc2c3N[CH]N([CH]c13)c4ccccc4
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
- 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
- 77.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.526
- 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 · 24812640