Molecule card · MolClass #24141
HMDB04269
HMDB04269: 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
- HMDB04269Metabolite Likeness · compound_name
- MolClass ID
- 24141
- InChIKey
- PXOPDYTVWWQZEK-DPQCFBEESA-N
- Canonical SMILES
- C2CC3=CC=1CCC(N=1)C5CCC(C=C4CCC(=CC2=N3)N4)=N5
- Standard InChI
- InChI=1S/C19H22N4/c1-3-14-10-16-5-7-18(22-16)19-8-6-17(23-19)11-15-4-2-13(21-15)9-12(1)20-14/h9-11,18-20H,1-8H2/b12-9-,14-10-,15-11-
- Stored Murcko scaffold
- N=1C2=CC3=NC(CC3)C4N=C(C=C5NC(=CC1CC2)CC5)CC4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.813
- 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 · HMDB04269