Molecule card · MolClass #23954
HMDB00839
HMDB00839: 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
- HMDB00839Metabolite Likeness · compound_name
- MolClass ID
- 23954
- InChIKey
- AJYZYPAMLMSWHG-CEVVSZFKSA-N
- Canonical SMILES
- c1cc2cc5C=Cc(cc4C=Cc(cc3ccc(cc1[nH]2)[nH]3)n4)n5
- Standard InChI
- InChI=1S/C20H12N4/c1-2-14-10-16-5-6-18(23-16)12-20-8-7-19(24-20)11-17-4-3-15(22-17)9-13(1)21-14/h1-12H/b13-9-,14-10-,15-9-,16-10-,17-11-,18-12-,19-11-,20-12-
- Stored Murcko scaffold
- n1c2C=Cc1cc3ccc(cc4ccc(cc5nc(C=C5)c2)[nH]4)[nH]3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.353 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.932
- 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 · HMDB00839