Molecule card · MolClass #9049

69245-38-1

69245-38-1: 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: 9049
InChIKey: GFEWKUPUJDGEKH-KBAYLFHDSA-N
Canonical SMILES: CCC5(O)(CC(OC3CC(C(OC2CC(O)C(OC1OC(C)C(=O)C=C1(N))C(C)O2)C(C)O3)N(C)C)c4c(O)c6C(=O)c7c(O)ccc(O)c7(C(=O)c6(cc4C5(C(=O)OC))))
Standard InChI: InChI=1S/C42H52N2O16/c1-8-42(53)15-27(30-19(34(42)40(52)54-7)11-20-31(36(30)50)37(51)33-24(46)10-9-23(45)32(33)35(20)49)58-28-13-22(44(5)6)38(17(3)55-28)59-29-14-26(48)39(18(4)56-29)60-41-21(43)12-25(47)16(2)57-41/h9-12,16-18,22,26-29,34,38-39,41,45-46,48,50,53H,8,13-15,43H2,1-7H3/t16?,17-,18-,22-,26-,27-,28-,29-,34-,38+,39+,41?,42+/m0/s1
Stored Murcko scaffold: O1C[CH]C=CC1OC2COC(OC3COC(OC4c5cc6cc7ccccc7cc6cc5CCC4)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: 18; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 263.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 840.868 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.478; 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 · 69245-38-1