Molecule card · MolClass #33998
14725917
14725917: 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
- 14725917Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33998
- InChIKey
- FRBMZJZAGOSBMK-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2=C(N)C(C#N)(C#N)C(c1ccncc1)C3CN(CC=C23)C(=O)OCc4ccccc4
- Standard InChI
- InChI=1S/C25H20N6O2/c26-12-20-19-8-11-31(24(32)33-14-17-4-2-1-3-5-17)13-21(19)22(18-6-9-30-10-7-18)25(15-27,16-28)23(20)29/h1-10,21-22H,11,13-14,29H2
- Stored Murcko scaffold
- n1ccc(cc1)C2CC=CC3=CCN([CH]OCc4ccccc4)CC32
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 139.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.745
- 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 · 14725917