Molecule card · MolClass #27819
26670832
26670832: 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
- 26670832Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27819
- InChIKey
- SCCKTNYZCUZQJZ-REZTVBANSA-N
- Canonical SMILES
- COc3cc(C=Nn1cnnc1n2nc(C)cc2(C))cc(c3(O))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H15N7O4/c1-9-4-10(2)21(19-9)15-18-16-8-20(15)17-7-11-5-12(22(24)25)14(23)13(6-11)26-3/h4-8,23H,1-3H3/b17-7+
- Stored Murcko scaffold
- n1nc(n(N=Cc2ccccc2)c1)-n3nccc3
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
- 5
- 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
- 133.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 357.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.018
- 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 · 26670832