Molecule card · MolClass #18256
1524034
1524034: 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
- 18256
- InChIKey
- QMHHVLQQDUYWIG-UHFFFAOYSA-N
- Canonical SMILES
- CCc2c3cc4C(C)CC(=O)Oc4(c(C)c3(oc2(C(=O)c1ccccc1)))
- Standard InChI
- InChI=1S/C22H18O4/c1-4-15-17-11-16-12(2)10-18(23)25-20(16)13(3)21(17)26-22(15)19(24)14-8-6-5-7-9-14/h5-11H,4H2,1-3H3
- Stored Murcko scaffold
- O1[CH]C=Cc2cc3cc(oc3cc12)[CH]c4ccccc4
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.
- 14728266#51791
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.726
- 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 · 1524034