Molecule card · MolClass #30636
11532992
11532992: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 11532992Antifungal Pump Inhibitors · compound_name11532992Mitochondrial Fusion · compound_name
- MolClass ID
- 30636
- InChIKey
- CGCZPIJMGKLVTQ-PAJBVNRRSA-N
- Canonical SMILES
- CCCCC1C(=O)CCC2C(CC=CCCCC(=O)O)C(=O)CC12
- Standard InChI
- InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m1/s1
- Stored Murcko scaffold
- [CH]1CCC2C[CH]CC2C1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.199
- 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 · 11532992
Mitochondrial Fusion
Dataset #19 · 11532992