Molecule card · MolClass #34058
14727088
14727088: 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
- 14727088Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34058
- InChIKey
- BTESXMIIZJMVPR-UHFFFAOYSA-N
- Canonical SMILES
- CCNc1nc(NC(C)C)nc(n1)N(C#N)CCOc2ccccc2
- Standard InChI
- InChI=1S/C17H23N7O/c1-4-19-15-21-16(20-13(2)3)23-17(22-15)24(12-18)10-11-25-14-8-6-5-7-9-14/h5-9,13H,4,10-11H2,1-3H3,(H2,19,20,21,22,23)
- Stored Murcko scaffold
- n1cnc(nc1)NCCOc2ccccc2
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.
- 4256764#52116
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.413
- 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 · 14727088