Molecule card · MolClass #3673

76002-91-0

76002-91-0: 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: 3673
InChIKey: NBLIPZBCGXIEFO-UHFFFAOYSA-N
Canonical SMILES: CC(C)(c1ccc(cc1)OCC(O)CO)c2ccc(cc2)OCC3CO3
Standard InChI: InChI=1S/C21H26O5/c1-21(2,15-3-7-18(8-4-15)24-12-17(23)11-22)16-5-9-19(10-6-16)25-13-20-14-26-20/h3-10,17,20,22-23H,11-14H2,1-2H3
Stored Murcko scaffold: O(c1ccc(cc1)Cc2ccccc2)CC3OC3

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.

5296-38-8#3394

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 358.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.42; 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 · 76002-91-0