Molecule card · MolClass #30166
85200980
85200980: 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
- 85200980Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30166
- InChIKey
- JTIOTJNTAJFPDH-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1C2=CN(CCC2(=O))Cc3ccccc3
- Standard InChI
- InChI=1S/C19H19NO2/c1-22-19-10-6-5-9-16(19)17-14-20(12-11-18(17)21)13-15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)C2=CN(Cc3ccccc3)CC[CH]2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.36 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.975
- 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 · 85200980