Molecule card · MolClass #25685
49674684
49674684: 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
- 49674684Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25685
- InChIKey
- VLNBLDKJEZWHGP-UHFFFAOYSA-N
- Canonical SMILES
- CC12(OC1C3(O)(CCCC3(=CC2(=O))))
- Standard InChI
- InChI=1S/C10H12O3/c1-9-7(11)5-6-3-2-4-10(6,12)8(9)13-9/h5,8,12H,2-4H2,1H3
- Stored Murcko scaffold
- O1C2[CH]C=C3CCCC3C12
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 180.201 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.961
- 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 · 49674684