Molecule card · MolClass #29490
24794852
24794852: 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
- 24794852Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29490
- InChIKey
- FVALSJMCEPPZGN-UHFFFAOYSA-N
- Canonical SMILES
- COCCN1CCn3c(C1)nc2cc(ccc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H16N4O3/c1-20-7-6-15-4-5-16-12-3-2-10(17(18)19)8-11(12)14-13(16)9-15/h2-3,8H,4-7,9H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1CNCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.292 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.898
- 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 · 24794852