Molecule card · MolClass #15301
2060398
2060398: 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
- 15301
- InChIKey
- OJYOMWRFUUSLMW-UHFFFAOYSA-N
- Canonical SMILES
- COC=3C(=C(C)C2(Oc1cc(O)c(c(C)c1C2(=O))Cl)C(=O)C=3Cl)Cl
- Standard InChI
- InChI=1S/C16H11Cl3O5/c1-5-9-8(4-7(20)10(5)17)24-16(14(9)21)6(2)11(18)13(23-3)12(19)15(16)22/h4,20H,1-3H3
- Stored Murcko scaffold
- O1c2ccccc2[CH]C13[CH]C=CC=C3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.615 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.682
- 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 · 2060398