Molecule card · MolClass #28507
24795538
24795538: 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
- 24795538Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28507
- InChIKey
- APYJACZVYDVTDA-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CNC(=O)CC1Nc2ccccc2(NC1(=O))
- Standard InChI
- InChI=1S/C14H19N3O2/c1-9(2)8-15-13(18)7-12-14(19)17-11-6-4-3-5-10(11)16-12/h3-6,9,12,16H,7-8H2,1-2H3,(H,15,18)(H,17,19)
- Stored Murcko scaffold
- c1ccc2NC[CH]Nc2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.753
- 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 · 24795538