Molecule card · MolClass #7943
57404-88-3
57404-88-3: 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
- 7943
- InChIKey
- YDXRLMMGARHIIC-PXNSSMCTSA-N
- Canonical SMILES
- OC1C=Cc2c3ccc5cccc4ccc(cc2(C1(O)))c3c45
- Standard InChI
- InChI=1S/C20H14O2/c21-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)20(17)22/h1-10,17,20-22H/t17-,20-/m0/s1
- Stored Murcko scaffold
- c1cc2ccc3cc4c(C=CCC4)c5ccc(c1)c2c35
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.
- 94339-56-7#3040
- 99346-47-1#4636
- 17573-23-8#5538
- 60657-25-2#7160
- 94339-55-6#7226
- 132742-03-1#8164
- 132742-04-2#8278
- 97576-08-4#9064
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
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.325 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.551
- 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.
Ames Categorization
Dataset #6 · 57404-88-3