Molecule card · MolClass #31924
49680554
49680554: 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
- 49680554Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31924
- InChIKey
- BYHJRVCGDHLHMY-UHFFFAOYSA-N
- Canonical SMILES
- CNc1ccccc1C(C)(C)c2cn(nn2)c3ccc(cc3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H19N5O2/c1-18(2,15-6-4-5-7-16(15)19-3)17-12-22(21-20-17)13-8-10-14(11-9-13)23(24)25/h4-12,19H,1-3H3
- Stored Murcko scaffold
- n1nn(cc1Cc2ccccc2)-c3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.756
- 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 · 49680554