Molecule card · MolClass #27468
49720940
49720940: 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
- 49720940Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27468
- InChIKey
- YUCZILXYESIAOE-UHFFFAOYSA-N
- Canonical SMILES
- CC1CC(C)CN(C1)C(=O)CCC(=O)n3ncc2c(C)cccc23
- Standard InChI
- InChI=1S/C19H25N3O2/c1-13-9-14(2)12-21(11-13)18(23)7-8-19(24)22-17-6-4-5-15(3)16(17)10-20-22/h4-6,10,13-14H,7-9,11-12H2,1-3H3
- Stored Murcko scaffold
- n1cc2ccccc2n1[CH]CC[CH]N3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.912
- 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 · 49720940