Molecule card · MolClass #24269
HMDB12224
HMDB12224: 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
- HMDB12224Metabolite Likeness · compound_name
- MolClass ID
- 24269
- InChIKey
- DWAWDSVKAUWFHC-UHFFFAOYSA-O
- Canonical SMILES
- CC(C)C(C#N)(CCC[N+](C)CCc1ccccc1)c2ccccc2
- Standard InChI
- InChI=1S/C23H30N2/c1-20(2)23(19-24,22-13-8-5-9-14-22)16-10-17-25(3)18-15-21-11-6-4-7-12-21/h4-9,11-14,20H,10,15-18H2,1-3H3/p+1
- Stored Murcko scaffold
- c1ccc(cc1)CCCC[NH2+]CCc2ccccc2
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.
No other molecules currently have this stored scaffold.
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 335.506 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.416
- 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 · HMDB12224