Molecule card · MolClass #9025

53956-04-0

53956-04-0: 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: 9025
InChIKey: LPLVUJXQOOQHMX-QWBHMCJMSA-N
Canonical SMILES: CC5(C)(C(CCC4(C)(C5(CCC2(C)(C4(C(=O)C=C1C3CC(C)(CCC3(C)(CCC12(C)))C(O)=O)))))OC7OC(C(O)=O)C(O)C(O)C7(OC6OC(C(O)=O)C(O)C(O)C6(O)))
Standard InChI: InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
Stored Murcko scaffold: O1CCCCC1OC2CCCOC2OC3CCC4C(CCC5C6C(=C[CH]C54)C7CCCCC7CC6)C3

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.

53956-04-0#7289

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; 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: 267.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 822.934 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.414; 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.

Ames Categorization
Dataset #6 · 53956-04-0