Molecule card · MolClass #32006
861257
861257: 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
- 861257Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32006
- InChIKey
- VCJUVGSUENNNOS-UHFFFAOYSA-N
- Canonical SMILES
- O=C1OC(c2ccccc12)N3CCN(CC3)c4ccccn4
- Standard InChI
- InChI=1S/C17H17N3O2/c21-17-14-6-2-1-5-13(14)16(22-17)20-11-9-19(10-12-20)15-7-3-4-8-18-15/h1-8,16H,9-12H2
- Stored Murcko scaffold
- n1ccccc1N2CCN(CC2)C3O[CH]c4ccccc43
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
- 5
- 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
- 45.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.146
- 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 · 861257