Molecule card · MolClass #12741

1915338

1915338: 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: 12741
InChIKey: LHIDEKGULOPKMT-UHFFFAOYSA-N
Canonical SMILES: CC2C(C(=O)N(c1ccccc1)N2(C))C(c3cc(cc(c3(O))Br)Br)C4C(C)N(C)N(C4(=O))c5ccccc5
Standard InChI: InChI=1S/C29H26Br2N4O3/c1-17-24(28(37)34(32(17)3)20-11-7-5-8-12-20)26(22-15-19(30)16-23(31)27(22)36)25-18(2)33(4)35(29(25)38)21-13-9-6-10-14-21/h5-16,26,36H,1-4H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C(=CN2)C(c3ccccc3)C4=CNN([CH]4)c5ccccc5

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 638.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.78; 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 · 1915338