Molecule card · MolClass #12686

1915186

1915186: 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: 12686
InChIKey: PBKIJAYBGHRDIF-UHFFFAOYSA-N
Canonical SMILES: Cc1cc3c(cc1Br)NC(=O)C3(=NNC(=O)Nc2ccccc2)
Standard InChI: InChI=1S/C16H13BrN4O2/c1-9-7-11-13(8-12(9)17)19-15(22)14(11)20-21-16(23)18-10-5-3-2-4-6-10/h2-8H,1H3,(H2,18,21,23)(H,19,20,22)
Stored Murcko scaffold: N(N[CH]Nc1ccccc1)=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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.204 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.697; 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 · 1915186