Molecule card · MolClass #28953
14741152
14741152: 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
- 14741152Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28953
- InChIKey
- VSJVDSCFHFHQQW-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)CCc3c(C)c(C#N)c2nc1ccccc1n2c3n5cnc4ccccc45
- Standard InChI
- InChI=1S/C25H21N5O2/c1-3-32-23(31)13-12-17-16(2)18(14-26)24-28-20-9-5-7-11-22(20)30(24)25(17)29-15-27-19-8-4-6-10-21(19)29/h4-11,15H,3,12-13H2,1-2H3
- Stored Murcko scaffold
- n1cn(c2ccccc12)-c3cccc4nc5ccccc5n43
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.
- 1339113#15394
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.467 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.681
- 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 · 14741152