Molecule card · MolClass #8195

19057-60-4

19057-60-4: 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: 8195
InChIKey: CLBAIZZJADAEOT-GPOHUAEGSA-N
Canonical SMILES: CC1CCC4(OC1)(OC5CC3C6CC=C2CC(CCC2(C)C6(CCC3(C)C5(C4(C))))OC9OC(CO)C(OC8OC(C)C(OC7OC(C)C(O)C(O)C7(O))C(O)C8(O))C(O)C9(O))
Standard InChI: InChI=1S/C45H72O16/c1-19-9-14-45(54-18-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-37(53)34(50)39(29(17-46)58-42)60-41-36(52)33(49)38(22(4)56-41)59-40-35(51)32(48)31(47)21(3)55-40/h7,19-22,24-42,46-53H,8-18H2,1-6H3/t19-,20+,21+,22+,24+,25-,26+,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37-,38+,39-,40+,41+,42-,43+,44+,45-/m1/s1
Stored Murcko scaffold: O1CCCCC1OC2COC(OC3COC(OC4CC5=CCC6C(CCC7C8CC9(OCCCC9)OC8CC67)C5CC4)CC3)CC2

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: 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: 235.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 869.045 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.836; 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.

Ames Categorization
Dataset #6 · 19057-60-4