Molecule card · MolClass #7901

35287-69-5

35287-69-5: 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: 7901
InChIKey: DRYDKQOPVBDZMQ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C12(Oc3ccc(c(O)c3(C(=O)C2(=C(O)CC(C)C1(O))))c4ccc5OC6(C(=O)OC)(C(O)C(C)CC(O)=C6(C(=O)c5(c4(O)))))
Standard InChI: InChI=1S/C32H30O14/c1-11-9-15(33)21-25(37)19-17(45-31(21,27(11)39)29(41)43-3)7-5-13(23(19)35)14-6-8-18-20(24(14)36)26(38)22-16(34)10-12(2)28(40)32(22,46-18)30(42)44-4/h5-8,11-12,27-28,33-36,39-40H,9-10H2,1-4H3
Stored Murcko scaffold: O1c2ccc(cc2[CH]C3=CCCCC13)-c4ccc5OC6C([CH]c5c4)=CCCC6

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: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 226.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 638.573 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.704; 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 · 35287-69-5