Molecule card · MolClass #3176

41093-60-1

41093-60-1: 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: 3176
InChIKey: OMHUCGDTACNQEX-UHFFFAOYSA-N
Canonical SMILES: C=C5CC26(CCC1C(C)(CCCC1(C)C6(CCC5(C2)(OC4OC(CO)C(O)C(O)C4(OC3OC(CO)C(O)C(O)C3(O)))))C(=O)O)
Standard InChI: InChI=1S/C32H50O13/c1-15-11-31-9-5-18-29(2,7-4-8-30(18,3)28(40)41)19(31)6-10-32(15,14-31)45-27-25(23(38)21(36)17(13-34)43-27)44-26-24(39)22(37)20(35)16(12-33)42-26/h16-27,33-39H,1,4-14H2,2-3H3,(H,40,41)
Stored Murcko scaffold: O1CCCCC1OC2CCCOC2OC34[CH]CC5(CCC6CCCCC6C5CC3)C4

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 8; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 215.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 642.733 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.349; 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 · 41093-60-1