Molecule card · MolClass #12561

1638020

1638020: 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: 12561
InChIKey: QXYUOZCGMWHVJB-UHFFFAOYSA-N
Canonical SMILES: CN1C(=O)c2ccc(cc2(C1(=O)))Oc3ccc(cc3)C(C)(C)c4ccc(cc4)Oc5ccc6C(=O)N(C)C(=O)c6(c5)
Standard InChI: InChI=1S/C33H26N2O6/c1-33(2,19-5-9-21(10-6-19)40-23-13-15-25-27(17-23)31(38)34(3)29(25)36)20-7-11-22(12-8-20)41-24-14-16-26-28(18-24)32(39)35(4)30(26)37/h5-18H,1-4H3
Stored Murcko scaffold: [N]1[CH]c2ccc(Oc3ccc(cc3)Cc4ccc(Oc5ccc6[CH][N][CH]c6c5)cc4)cc2[CH]1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.52; 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.

Xenopus Actin Polymerization
Dataset #12 · 1638020