Molecule card · MolClass #27962
7972147
7972147: 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
- 7972147Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27962
- InChIKey
- SPRADHBKKUFGIG-UHFFFAOYSA-N
- Canonical SMILES
- CCCC(=O)C1C(=O)CC(C)(C)C(C1(=O))c2cc(C)no2
- Standard InChI
- InChI=1S/C16H21NO4/c1-5-6-10(18)13-11(19)8-16(3,4)14(15(13)20)12-7-9(2)17-21-12/h7,13-14H,5-6,8H2,1-4H3
- Stored Murcko scaffold
- n1oc(cc1)C2[CH]C[CH]CC2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.402
- 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 · 7972147