Molecule card · MolClass #6694

60262-85-3

60262-85-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6694
InChIKey: KFMNIRXSVPJVJN-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C6OC(Oc2c1ccccc1c3ccc4cccc5ccc2c3c45)C(O)C(O)C6(O)
Standard InChI: InChI=1S/C26H20O7/c27-20-21(28)24(25(30)31)33-26(22(20)29)32-23-16-7-2-1-6-14(16)15-10-8-12-4-3-5-13-9-11-17(23)19(15)18(12)13/h1-11,20-22,24,26-29H,(H,30,31)
Stored Murcko scaffold: O(c1c2ccccc2c3ccc4cccc5ccc1c3c54)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 Å²; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 60262-85-3