Molecule card · MolClass #11298

1480672

1480672: 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: 11298
InChIKey: AWJWGOKQJAYMCF-UHFFFAOYSA-N
Canonical SMILES: CC(C)(c1ccc(cc1)OC(=O)c2ccc(N)cc2)c3ccc(cc3)OC(=O)c4ccc(N)cc4
Standard InChI: InChI=1S/C29H26N2O4/c1-29(2,21-7-15-25(16-8-21)34-27(32)19-3-11-23(30)12-4-19)22-9-17-26(18-10-22)35-28(33)20-5-13-24(31)14-6-20/h3-18H,30-31H2,1-2H3
Stored Murcko scaffold: O([CH]c1ccccc1)c2ccc(cc2)Cc3ccc(O[CH]c4ccccc4)cc3

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.362; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 1480672