Molecule card · MolClass #32024
4241456
4241456: 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
- 4241456Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32024
- InChIKey
- YPZXQFUWGAEUMU-UHFFFAOYSA-N
- Canonical SMILES
- CC3CCCCC3(NC(=O)c1cc2c(C)nccc2(nc1(O)))
- Standard InChI
- InChI=1S/C17H21N3O2/c1-10-5-3-4-6-14(10)19-16(21)13-9-12-11(2)18-8-7-15(12)20-17(13)22/h7-10,14H,3-6H2,1-2H3,(H,19,21)(H,20,22)
- Stored Murcko scaffold
- n1ccc2ncc([CH]NC3CCCCC3)cc2c1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.368 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.469
- 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 · 4241456