Molecule card · MolClass #33166
7977127
7977127: 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
- 7977127Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33166
- InChIKey
- XUUKAQMMBQGWIN-CAOOACKPSA-N
- Canonical SMILES
- CC3(C)(CC(=O)C(C=Nc1ccc2OCOc2(c1))=C(O)C3)
- Standard InChI
- InChI=1S/C16H17NO4/c1-16(2)6-12(18)11(13(19)7-16)8-17-10-3-4-14-15(5-10)21-9-20-14/h3-5,8,18H,6-7,9H2,1-2H3/b17-8+
- Stored Murcko scaffold
- N(=CC=1[CH]CCCC1)c2ccc3OCOc3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.056
- 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 · 7977127