Molecule card · MolClass #28925
49667467
49667467: 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
- 49667467Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28925
- InChIKey
- HBJPHTQVILPYGK-UHFFFAOYSA-N
- Canonical SMILES
- Oc3c2c(nccc2(c1cccc(c1)[N+](=O)[O-]))nn3c4ccccc4
- Standard InChI
- InChI=1S/C18H12N4O3/c23-18-16-15(12-5-4-8-14(11-12)22(24)25)9-10-19-17(16)20-21(18)13-6-2-1-3-7-13/h1-11,23H
- Stored Murcko scaffold
- n1ccc(-c2ccccc2)c3cn(nc13)-c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.586
- 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 · 49667467