Molecule card · MolClass #33112
49667643
49667643: 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
- 49667643Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33112
- InChIKey
- VJTPPRHRQNZYAU-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2cnc1cc(ccc12)NCc3ccccc3(O)
- Standard InChI
- InChI=1S/C17H19N3O/c1-2-9-20-12-19-15-10-14(7-8-16(15)20)18-11-13-5-3-4-6-17(13)21/h3-8,10,12,18,21H,2,9,11H2,1H3
- Stored Murcko scaffold
- n1c[nH]c2ccc(cc12)NCc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.352
- 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 · 49667643