Molecule card · MolClass #12959

1917106

1917106: 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: 12959
InChIKey: IRZBKDCKWPFYIP-RGVLZGJSSA-N
Canonical SMILES: CCOc2ccc(cc2(C=NNC(=O)C(O)c1ccc(cc1)Br))OC
Standard InChI: InChI=1S/C18H19BrN2O4/c1-3-25-16-9-8-15(24-2)10-13(16)11-20-21-18(23)17(22)12-4-6-14(19)7-5-12/h4-11,17,22H,3H2,1-2H3,(H,21,23)/b20-11+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]Cc2ccccc2

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.

1912798#12439
COC(C(=O)NN=Cc1ccc(Cl)cc1Cl)c1ccccc1#152237
COC(C(=O)NN=Cc1ccc(Cl)cc1)c1ccccc1#152320
OC(C(=O)NN=Cc1cc(O)c(Br)cc1Br)c1ccccc1#152400
COC(C(=O)NN=Cc1ccc(OC)cc1)c1ccccc1#152629
COc1ccc(C=NNC(=O)C(O)c2ccccc2)cc1Cl#152661
Clc1cccc(C=NNC(=O)Cc2ccccc2)c1#152676
Oc1ccc(Cl)cc1C=NNC(=O)Cc1ccccc1#152685
OC(C(=O)NN=Cc1cccc(Cl)c1Cl)c1ccccc1#153267

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: 80.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.259 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.891; 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 · 1917106