Molecule card · MolClass #13782

1952788

1952788: 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: 13782
InChIKey: AKJMUKQDXQRYTI-UHFFFAOYSA-N
Canonical SMILES: CCc4cc(OC)c5oc(c2ccc(Oc1ccccc1)c(c2)OC)c(C(=O)c3ccc(cc3)OC)c5(c4)
Standard InChI: InChI=1S/C32H28O6/c1-5-20-17-25-29(30(33)21-11-14-23(34-2)15-12-21)31(38-32(25)28(18-20)36-4)22-13-16-26(27(19-22)35-3)37-24-9-7-6-8-10-24/h6-19H,5H2,1-4H3
Stored Murcko scaffold: O(c1ccccc1)c2ccc(cc2)-c3oc4ccccc4c3[CH]c5ccccc5

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 508.562 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.349; 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.

Auto-fluorescence Prediction
Dataset #13 · 1952788