Molecule card · MolClass #28016
24779433
24779433: 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
- 24779433Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28016
- InChIKey
- XZNZINRCDUVBMG-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cccc3c4(nc(NNC(=O)C1=CC(=O)c2ccccc2(O1))s3)
- Standard InChI
- InChI=1S/C18H13N3O3S/c1-10-5-4-8-15-16(10)19-18(25-15)21-20-17(23)14-9-12(22)11-6-2-3-7-13(11)24-14/h2-9H,1H3,(H,19,21)(H,20,23)
- Stored Murcko scaffold
- n1c(sc2ccccc12)NN[CH]C=3Oc4ccccc4[CH]C3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.174
- 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 · 24779433