Molecule card · MolClass #12631

1381112

1381112: 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: 12631
InChIKey: XECPRXCRAQFJAK-UHFFFAOYSA-N
Canonical SMILES: O=C(c1ccccc1)N(CN3C(=O)c2ccccc2C3(=O))c4ccc(cc4)Oc5ccccc5
Standard InChI: InChI=1S/C28H20N2O4/c31-26(20-9-3-1-4-10-20)29(19-30-27(32)24-13-7-8-14-25(24)28(30)33)21-15-17-23(18-16-21)34-22-11-5-2-6-12-22/h1-18H,19H2
Stored Murcko scaffold: O(c1ccccc1)c2ccc(cc2)N([CH]c3ccccc3)Cn4cc5ccccc5c4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.677; 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 · 1381112