Molecule card · MolClass #12865

1128900

1128900: 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: 12865
InChIKey: TULPHESVKKVVPP-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)c2cc(nc(n2)c3ccc(cc3)NC(C)=O)c4ccccc4
Standard InChI: InChI=1S/C26H22N4O2/c1-17(31)27-22-12-8-20(9-13-22)25-16-24(19-6-4-3-5-7-19)29-26(30-25)21-10-14-23(15-11-21)28-18(2)32/h3-16H,1-2H3,(H,27,31)(H,28,32)
Stored Murcko scaffold: n1c(nc(cc1-c2ccccc2)-c3ccccc3)-c4ccccc4

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.

1916011#12846
1484923#12862
1164911#13700
1279128#13703

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.479 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.324; 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.

Xenopus Actin Polymerization
Dataset #12 · 1128900