Molecule card · MolClass #27982
7977369
7977369: 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
- 7977369Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27982
- InChIKey
- GOFLAKVFQSCOEQ-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(CC(=O)C=2CC3(OC=2(C1))(C(=O)CC(C)(C)CC3(=O)))
- Standard InChI
- InChI=1S/C17H22O4/c1-15(2)6-11(18)10-5-17(21-12(10)7-15)13(19)8-16(3,4)9-14(17)20/h5-9H2,1-4H3
- Stored Murcko scaffold
- O1C2=C([CH]CCC2)CC13[CH]CCC[CH]3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.355 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.589
- 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 · 7977369