Molecule card · MolClass #29963
24807050
24807050: 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
- 24807050Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29963
- InChIKey
- HAPQZJBJBJVMIZ-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(C)C(C)c2c3cc(ccc3(oc12))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H16N2O3/c1-8-7-15(3)9(2)13-11-6-10(16(17)18)4-5-12(11)19-14(8)13/h4-6,8-9H,7H2,1-3H3
- Stored Murcko scaffold
- o1c2ccccc2c3c1CCNC3
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.614
- 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 · 24807050