Molecule card · MolClass #16140
1990151
1990151: 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
- 16140
- InChIKey
- KDQIVZRMDAMGHX-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cc(ccc1(O))c3c(C=C)ccc2C(=O)C=C(C(=O)c23)I
- Standard InChI
- InChI=1S/C20H15IO4/c1-3-11-5-7-13-16(23)10-14(21)20(24)19(13)18(11)12-6-8-15(22)17(9-12)25-4-2/h3,5-10,22H,1,4H2,2H3
- Stored Murcko scaffold
- c1ccc(cc1)-c2cccc3ccccc32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 446.236 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.054
- 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 · 1990151