Molecule card · MolClass #33870
26659842
26659842: 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
- 26659842Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33870
- InChIKey
- RPUNRBFUGUBOBN-SFQUDFHCSA-N
- Canonical SMILES
- CC2(C)(CC(=NO)C(C(O)c1cccc(c1)[N+](=O)[O-])C(C)(C)N2)
- Standard InChI
- InChI=1S/C16H23N3O4/c1-15(2)9-12(17-21)13(16(3,4)18-15)14(20)10-6-5-7-11(8-10)19(22)23/h5-8,13-14,18,20-21H,9H2,1-4H3/b17-12+
- Stored Murcko scaffold
- c1ccc(cc1)CC2[CH]CCNC2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.541
- 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 · 26659842