Molecule card · MolClass #27971
49645694
49645694: 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
- 49645694Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27971
- InChIKey
- TVTNSEWSTITOSK-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(O))CC3NCCC2=CC(=O)CCC23
- Standard InChI
- InChI=1S/C17H21NO3/c1-21-17-5-2-11(9-16(17)20)8-15-14-4-3-13(19)10-12(14)6-7-18-15/h2,5,9-10,14-15,18,20H,3-4,6-8H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CC2NCCC3=C[CH]CCC32
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
- 3
- 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
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.696
- 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 · 49645694