Molecule card · MolClass #1450
Capsaicin
Capsaicin: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
4 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- CapsaicinFlucanozole Synergizer · compound_nameHMDB02227Metabolite Likeness · compound_name103248360Liver Toxcicity · compound_name
- MolClass ID
- 1450
- InChIKey
- YKPUWZUDDOIDPM-SOFGYWHQSA-N
- Canonical SMILES
- COc1cc(ccc1(O))CNC(=O)CCCCC=CC(C)C
- Standard InChI
- InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+
- Stored Murcko scaffold
- c1ccccc1
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.
- LOPAC 00581#12
- LOPAC 00647#13
- LOPAC 00664#17
- LOPAC 00648#23
- LOPAC 00659#34
- LOPAC 00679#39
- LOPAC 00602#47
- LOPAC 00690#61
- LOPAC 00170#70
- LOPAC 00706#83
- LOPAC 00083#84
- LOPAC 00655#85
- LOPAC 00487#90
- LOPAC 00687#95
- LOPAC 00082#113
- LOPAC 00576#119
- LOPAC 00573#122
- LOPAC 00246#125
- LOPAC 00748#128
- LOPAC 00749#138
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.316
- 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.
Flucanozole Synergizer
Dataset #3 · Capsaicin
BetaCell Transdifferentiation
Dataset #11 · 446
Metabolite Likeness
Dataset #15 · HMDB02227
Liver Toxcicity
Dataset #17 · 103248360