Molecule card · MolClass #25677
4245563
4245563: 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
- 4245563Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25677
- InChIKey
- REBREQWNQBGGHA-UHFFFAOYSA-N
- Canonical SMILES
- N=C1[C-][N+](=NO1)c2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C8H6ClN3O/c9-6-1-3-7(4-2-6)12-5-8(10)13-11-12/h1-5,10H
- Stored Murcko scaffold
- N=1O[CH][CH-][N+]1c2ccccc2
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.
- 14738601#35628
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.606 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.522
- 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 · 4245563