Molecule card · MolClass #30879
24784276
24784276: 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
- 24784276Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30879
- InChIKey
- FWFIVDUACMHOAO-UHFFFAOYSA-N
- Canonical SMILES
- Cc3cccc(CNc2ncc(c1cccc(c1)[N+](=O)[O-])n2(C))c3
- Standard InChI
- InChI=1S/C18H18N4O2/c1-13-5-3-6-14(9-13)11-19-18-20-12-17(21(18)2)15-7-4-8-16(10-15)22(23)24/h3-10,12H,11H2,1-2H3,(H,19,20)
- Stored Murcko scaffold
- n1cc([nH]c1NCc2ccccc2)-c3ccccc3
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.
- 644388#11135
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.396
- 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 · 24784276