Structure of molecule 12960

Molecule card · MolClass #12960

1437632

1437632: 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
12960
InChIKey
UWJCNBVLHMBKJR-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)C(=O)Nc1ccc(cc1)c2cnc(nc2)c3ccc(cc3)NC(=O)C(C)(C)C
Standard InChI
InChI=1S/C26H30N4O2/c1-25(2,3)23(31)29-20-11-7-17(8-12-20)19-15-27-22(28-16-19)18-9-13-21(14-10-18)30-24(32)26(4,5)6/h7-16H,1-6H3,(H,29,31)(H,30,32)
Stored Murcko scaffold
n1cc(cnc1-c2ccccc2)-c3ccccc3

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.

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
83.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
430.543 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.7
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 · 1437632