Molecule card · MolClass #11797
100
100: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
5 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 103221863Liver Toxcicity · compound_name49681793Antifungal Pump Inhibitors · compound_name26719902Mitochondrial Fusion · compound_name
- MolClass ID
- 11797
- InChIKey
- GMRQFYUYWCNGIN-NKMMMXOESA-N
- Canonical SMILES
- CC(CCCC(C)(C)O)C1CCC2C(CCCC12(C))=CC=C3CC(O)CC(O)C3(=C)
- Standard InChI
- InChI=1S/C27H44O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-11,18,22-25,28-30H,2,6-9,12-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,23-,24+,25+,27-/m1/s1
- Stored Murcko scaffold
- C(C=C1CCCC2CCCC12)=C3[CH]CCCC3
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.
- Cholecalciferol#1530
- Calciferol#1697
- 57333-96-7#3116
- 67-97-0#4910
- 57333-96-7#8472
- HMDB06228#24316
- 103248073#25350
- 103207422#25378
- CC(C)C(C)C=CC(C)C1CCC2C(CCCC12C)=CC=C1CC(O)CCC1=C#155304
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.637 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.745
- 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.
BetaCell Transdifferentiation
Dataset #11 · 100
Auto-fluorescence Prediction
Dataset #13 · 100
Liver Toxcicity
Dataset #17 · 103221863
Antifungal Pump Inhibitors
Dataset #18 · 49681793
Mitochondrial Fusion
Dataset #19 · 26719902