Molecule card · MolClass #11381

1913401

1913401: 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: 11381
InChIKey: CGOXICMZEHKKAU-UHFFFAOYSA-N
Canonical SMILES: O=C(Oc1ccc(cc1)C3(OC(=O)c2ccccc23)(c4ccc(cc4)OC(=O)c5ccccc5))c6ccccc6
Standard InChI: InChI=1S/C34H22O6/c35-31(23-9-3-1-4-10-23)38-27-19-15-25(16-20-27)34(30-14-8-7-13-29(30)33(37)40-34)26-17-21-28(22-18-26)39-32(36)24-11-5-2-6-12-24/h1-22H
Stored Murcko scaffold: O([CH]c1ccccc1)c2ccc(cc2)C3(O[CH]c4ccccc43)c5ccc(O[CH]c6ccccc6)cc5

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.536 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.192; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1913401