Molecule card · MolClass #24131
HMDB04087
HMDB04087: 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
- HMDB04087Metabolite Likeness · compound_name
- MolClass ID
- 24131
- InChIKey
- YRYCIFUZSUMAAY-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CC3NCCc2ccccc23
- Standard InChI
- InChI=1S/C16H17N/c1-2-6-13(7-3-1)12-16-15-9-5-4-8-14(15)10-11-17-16/h1-9,16-17H,10-12H2
- Stored Murcko scaffold
- c1ccc(cc1)CC2NCCc3ccccc32
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.
- Laudanosine (R,S)#1465
- 18559-59-6#4001
- 18559-59-6#8982
- 22405505#41562
- 22405469#42494
- 7977227#45486
- 22405510#47340
- 22405502#47643
- COc1cc2CCN(C)C(Cc3ccc(O)cc3)c2cc1O#156262
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 223.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.351
- 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 · HMDB04087