Molecule card · MolClass #5737

67508-86-5

67508-86-5: 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: 5737
InChIKey: NQDLNSRKFPKZCV-UHFFFAOYSA-N
Canonical SMILES: CNC1CC(OC(C)C1(O))OC2CC(O)(Cc3c(O)c4C(=O)c5cccc(OC)c5(C(=O)c4(c(O)c23)))C(C)=O
Standard InChI: InChI=1S/C28H31NO10/c1-11-23(31)15(29-3)8-18(38-11)39-17-10-28(36,12(2)30)9-14-20(17)27(35)22-21(25(14)33)24(32)13-6-5-7-16(37-4)19(13)26(22)34/h5-7,11,15,17-18,23,29,31,33,35-36H,8-10H2,1-4H3
Stored Murcko scaffold: O1CCCCC1OC2c3cc4cc5ccccc5cc4cc3CCC2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 541.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.954; 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 · 67508-86-5