Molecule card · MolClass #29499
24830199
24830199: 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
- 24830199Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29499
- InChIKey
- LKZGFRPNAQREFU-OMCISZLKSA-N
- Canonical SMILES
- Cc3ccc(C=NN2C=Nc1c(c(C)c(C)s1)C2(=O))o3
- Standard InChI
- InChI=1S/C14H13N3O2S/c1-8-4-5-11(19-8)6-16-17-7-15-13-12(14(17)18)9(2)10(3)20-13/h4-7H,1-3H3/b16-6+
- Stored Murcko scaffold
- N1=CN(N=Cc2occc2)[CH]c3ccsc13
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.786
- 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 · 24830199