Molecule card · MolClass #26292
24780537
24780537: 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
- 24780537Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26292
- InChIKey
- UNJUMYAFCQFLMU-UHFFFAOYSA-N
- Canonical SMILES
- O=C1NC(=O)C3C1C(NN3(Cc2ccccc2))c4cccs4
- Standard InChI
- InChI=1S/C16H15N3O2S/c20-15-12-13(11-7-4-8-22-11)18-19(14(12)16(21)17-15)9-10-5-2-1-3-6-10/h1-8,12-14,18H,9H2,(H,17,20,21)
- Stored Murcko scaffold
- s1cccc1C2NN(Cc3ccccc3)C4[CH]N[CH]C42
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.828
- 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 · 24780537