Molecule card · MolClass #80926
DP 00538
DP 00538: 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
- DP 00538Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80926
- InChIKey
- AVMHTBJNERNMNF-XYOKQWHBSA-N
- Canonical SMILES
- N#CC(=Cc2cccc1ccccc12)C(N)=O
- Standard InChI
- InChI=1S/C14H10N2O/c15-9-12(14(16)17)8-11-6-3-5-10-4-1-2-7-13(10)11/h1-8H,(H2,16,17)/b12-8+
- Stored Murcko scaffold
- c1ccc2ccccc2c1
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 00645#5
- LOPAC 00839#351
- LOPAC 00971#569
- LOPAC 01027#724
- LOPAC 01094#787
- LOPAC 00141#823
- naproxen#1245
- Menadione#1474
- (R) -Naproxen sodium salt#1827
- Vitamin K2#1909
- (R)-Propranolol hydrochloride#1912
- Nabumetone#1996
- Pronethalol hydrochloride#2043
- LAWSONE#2202
- NAPROXOL#2226
- NAPROXEN(+)#2227
- 5908-27-0#2561
- 131-91-9#2670
- 2508-23-8#2696
- 93-08-3#2717
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 66.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.088
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · DP 00538