Molecule card · MolClass #24093
HMDB03208
HMDB03208: 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
- HMDB03208Metabolite Likeness · compound_name
- MolClass ID
- 24093
- InChIKey
- RZWIIPASKMUIAC-VQTJNVASSA-N
- Canonical SMILES
- CCCCCCCCC1OCCCC1(CCCCCCC)
- Standard InChI
- InChI=1S/C20H40O/c1-3-5-7-9-11-13-17-20-19(16-14-18-21-20)15-12-10-8-6-4-2/h19-20H,3-18H2,1-2H3/t19-,20+/m0/s1
- Stored Murcko scaffold
- O1CCCCC1
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 00352#288
- Muramic acid, N-acetyl#1649
- Streptozotocin#1836
- 138331-98-3#2865
- NOCAS_M535#3372
- 18883-66-4#4247
- 585-86-4#4573
- NOCAS_M395#6955
- 19200-30-7#7276
- 78113-36-7#7761
- 86334-95-4#8601
- 585-86-4#8740
- Streptozotocin#9249
- 11957504#9479
- 2121745#11650
- HMDB00901#24091
- HMDB00830#24135
- HMDB12152#24319
- 104243011#25090
- 103735741#25150
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 13
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 9.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 8.827
- 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.
Metabolite Likeness
Dataset #15 · HMDB03208