Molecule card · MolClass #13123

1918154

1918154: 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: 13123
InChIKey: KCGZCFBKSXUETD-SSDVNMTOSA-N
Canonical SMILES: COc3cc(C=NNC(=O)Cc1ccc(c2ccccc12)Br)cc(c3(O))[N+](=O)[O-]
Standard InChI: InChI=1S/C20H16BrN3O5/c1-29-18-9-12(8-17(20(18)26)24(27)28)11-22-23-19(25)10-13-6-7-16(21)15-5-3-2-4-14(13)15/h2-9,11,26H,10H2,1H3,(H,23,25)/b22-11+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]Cc2cccc3ccccc32

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.

Oc1ccc(C=NNC(=O)Cc2cccc3ccccc23)cc1O#152271

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: 114.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.262 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.399; 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 · 1918154