Molecule card · MolClass #30420
7974665
7974665: 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
- 7974665Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30420
- InChIKey
- OYIKBEGJVACNMN-UHFFFAOYSA-N
- Canonical SMILES
- CCn3c(O)c(C=1CCCCN=1)c2ccccc23
- Standard InChI
- InChI=1S/C15H18N2O/c1-2-17-13-9-4-3-7-11(13)14(15(17)18)12-8-5-6-10-16-12/h3-4,7,9,18H,2,5-6,8,10H2,1H3
- Stored Murcko scaffold
- N1=C(c2c[nH]c3ccccc32)CCCC1
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.
- 863075#37224
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.327
- 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 · 7974665