Molecule card · MolClass #23975
HMDB01091
HMDB01091: 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
- HMDB01091Metabolite Likeness · compound_name
- MolClass ID
- 23975
- InChIKey
- BSRUJCFCZKMFMB-ZNYHDOEXSA-N
- Canonical SMILES
- C=CC4(O)(CN3CCC4(CC3(C(O)c2ccnc1ccc(cc12)OC)))
- Standard InChI
- InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18+,19-,20-/m1/s1
- Stored Murcko scaffold
- n1ccc(c2ccccc12)CC3N4CCC(CC4)C3
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 00230#934
- (-)-Cinchonidine#1308
- Cinchonine#1538
- Quinidine hydrochloride monohydrate#1583
- Hydroquinine hydrobromide hydrate#1716
- 83-75-0#3431
- 749-49-5#4127
- 83-75-0#7759
- 60-93-5#7897
- 24867531#9553
- 24867529#9561
- 3177396#11982
- 3650157#12270
- 103174026#25432
- COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1.OS(O)(=O)=O#152173
- COc1ccc2nccc(C(OC(C)=O)C3CC4CCN3CC4C=C)c2c1#154363
- OC(C1CC2CCN1CC2C=C)c1ccnc2ccccc21#155281
- O.Cl.COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1#155315
- O.Br.CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc21#155405
- C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12.O=C(O)C(O)C(O)C(O)C(O)CO#155799
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 65.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.446
- 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 · HMDB01091