Molecule card · MolClass #30084
865546
865546: 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
- 865546Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30084
- InChIKey
- ISOXPBYVJUUKPN-UHFFFAOYSA-N
- Canonical SMILES
- CCCN3CN(Cc1ccco1)c4nc2ccccc2n4(C3)
- Standard InChI
- InChI=1S/C17H20N4O/c1-2-9-19-12-20(11-14-6-5-10-22-14)17-18-15-7-3-4-8-16(15)21(17)13-19/h3-8,10H,2,9,11-13H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2n3c1N(CNC3)Cc4occc4
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
- 37.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.233
- 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 · 865546