Molecule card · MolClass #4343

19083-00-2

19083-00-2: 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: 4343
InChIKey: YQEMAEKYNNOCBY-UHFFFAOYSA-N
Canonical SMILES: CC1CCC4(OC1)(OC5CC3C6CC=C2CC(CCC2(C)C6(CCC3(C)C5(C4(C))))OC9OC(CO)C(O)C(OC7OC(CO)C(O)C(O)C7(O))C9(OC8OC(C)C(O)C(O)C8(O)))
Standard InChI: InChI=1S/C45H72O17/c1-19-8-13-45(55-18-19)20(2)30-27(62-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)57-42-39(61-40-36(53)34(51)31(48)21(3)56-40)38(33(50)29(17-47)59-42)60-41-37(54)35(52)32(49)28(16-46)58-41/h6,19-21,23-42,46-54H,7-18H2,1-5H3
Stored Murcko scaffold: O1CCCCC1OC2CCOC(OC3CC4=CCC5C(CCC6C7CC8(OCCCC8)OC7CC56)C4CC3)C2OC9OCCCC9

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: 17; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 255.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 885.045 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.562; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 19083-00-2