Molecule card · MolClass #13351

1919589

1919589: 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: 13351
InChIKey: CVHAOYYZBMXLSK-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(OCC(=O)NN=C2C(=O)Nc1ccc(cc12)Br)c(c3)Br
Standard InChI: InChI=1S/C17H13Br2N3O4/c1-25-10-3-5-14(12(19)7-10)26-8-15(23)21-22-16-11-6-9(18)2-4-13(11)20-17(16)24/h2-7H,8H2,1H3,(H,21,23)(H,20,22,24)
Stored Murcko scaffold: N(N[CH]COc1ccccc1)=C2[CH]Nc3ccccc23

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.

1919348#13729
1917936#17542

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 483.111 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.805; 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 · 1919589