Molecule card · MolClass #34482
47199441
47199441: 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
- 47199441Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34482
- InChIKey
- HPLLSERLIHRSNQ-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1ccc(nc1)N2CCc3ccccc3(C2)
- Standard InChI
- InChI=1S/C14H13N3O2/c18-17(19)13-5-6-14(15-9-13)16-8-7-11-3-1-2-4-12(11)10-16/h1-6,9H,7-8,10H2
- Stored Murcko scaffold
- n1ccccc1N2Cc3ccccc3CC2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 255.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.275
- 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 · 47199441