Molecule card · MolClass #12266
3650146
3650146: 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
- MolClass ID
- 12266
- InChIKey
- NEZONWMXZKDMKF-SNVBAGLBSA-N
- Canonical SMILES
- CC(C)=CCC(O)C1=CC(=O)c2c(O)ccc(O)c2(C1(=O))
- Standard InChI
- InChI=1S/C16H16O5/c1-8(2)3-4-10(17)9-7-13(20)14-11(18)5-6-12(19)15(14)16(9)21/h3,5-7,10,17-19H,4H2,1-2H3/t10-/m1/s1
- 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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.296 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.71
- 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.
BetaCell Transdifferentiation
Dataset #11 · 3650146