Molecule card · MolClass #13780
1952677
1952677: 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
- 13780
- InChIKey
- UPSKJEYDRXNAOT-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCC#CC=2c3ccccc3(OC(=O)C=2(C(CC(C)=O)c1ccccc1))
- Standard InChI
- InChI=1S/C27H28O3/c1-3-4-5-6-7-11-17-23-22-16-12-13-18-25(22)30-27(29)26(23)24(19-20(2)28)21-14-9-8-10-15-21/h8-10,12-16,18,24H,3-7,19H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C(=Cc2ccccc12)Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.51 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.835
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1952677