Molecule card · MolClass #29948
56316289
56316289: 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
- 56316289Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29948
- InChIKey
- KTTCEBHODVETPY-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c2ccccc2(NC(=O)C1=COCCO1)
- Standard InChI
- InChI=1S/C15H19NO3/c1-15(2,3)11-6-4-5-7-12(11)16-14(17)13-10-18-8-9-19-13/h4-7,10H,8-9H2,1-3H3,(H,16,17)
- Stored Murcko scaffold
- O1C=C(OCC1)[CH]Nc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 261.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.188
- 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 · 56316289