Molecule card · MolClass #3579

78111-17-8

78111-17-8: 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: 3579
InChIKey: QNDVLZJODHBUFM-UHFFFAOYSA-N
Canonical SMILES: CC=1CC(OC2(C=1)(OC(CCC2(O))CC(C)(O)C(=O)O))C(C)C=CC7CCC5(CCC6OC(C(O)CC(C)C4OC3(CCCCO3)(CCC4(C)))C(=C)C(O)C6(O5))(O7)
Standard InChI: InChI=1S/C44H68O13/c1-25-21-34(55-44(23-25)35(46)12-11-31(54-44)24-41(6,50)40(48)49)26(2)9-10-30-14-18-43(53-30)19-15-33-39(57-43)36(47)29(5)38(52-33)32(45)22-28(4)37-27(3)13-17-42(56-37)16-7-8-20-51-42/h9-10,23,26-28,30-39,45-47,50H,5,7-8,11-22,24H2,1-4,6H3,(H,48,49)
Stored Murcko scaffold: O1CCCCC12OC(CC=CC3OC4(OC5C[CH]C(OC5CC4)CCCC6OC7(OCCCC7)CCC6)CC3)CC=C2

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.

78111-17-8#7928
3103897#11804
81066866#26161

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 182.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 805.005 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.973; 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 · 78111-17-8