Molecule card · MolClass #4969
60262-87-5
60262-87-5: 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
- 4969
- InChIKey
- XEDZOKHSJROQER-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C6OC(Oc1ccc2cc3ccc4cccc5ccc(c2(c1))c3c45)C(O)C(O)C6(O)
- Standard InChI
- InChI=1S/C26H20O7/c27-21-22(28)24(25(30)31)33-26(23(21)29)32-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21-24,26-29H,(H,30,31)
- Stored Murcko scaffold
- O(c1ccc2cc3ccc4cccc5ccc(c2c1)c3c45)C6OCCCC6
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 444.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.857
- 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.
Toxicity Benchmark
Dataset #5 · 60262-87-5