Molecule card · MolClass #33046
24784557
24784557: 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
- 24784557Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33046
- InChIKey
- ITSVFVGZPAPMJB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccccc1[N+](=O)[O-])N3CC4C2C=CC(C2)C4(C3)
- Standard InChI
- InChI=1S/C16H16N2O3/c19-16(12-3-1-2-4-15(12)18(20)21)17-8-13-10-5-6-11(7-10)14(13)9-17/h1-6,10-11,13-14H,7-9H2
- Stored Murcko scaffold
- c1ccc(cc1)[CH]N2CC3C4C=CC(C4)C3C2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.942
- 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 · 24784557