Molecule card · MolClass #32351
49674075
49674075: 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
- 49674075Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32351
- InChIKey
- IJQRVFRPERWCBN-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1[N+](=O)[O-])N2C(C)=CC(=O)C=C2(C)
- Standard InChI
- InChI=1S/C14H14N2O3/c1-9-4-5-12(8-14(9)16(18)19)15-10(2)6-13(17)7-11(15)3/h4-8H,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)N2C=C[CH]C=C2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 63.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.893
- 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 · 49674075