Molecule card · MolClass #12848

1916025

1916025: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12848
InChIKey: JVPCQCWIZPWIIS-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c1ccc(cc1)NC(=O)C(=O)NN=C3C(=O)Nc2ccc(cc23)Br
Standard InChI: InChI=1S/C17H11BrN4O5/c18-9-3-6-12-11(7-9)13(14(23)20-12)21-22-16(25)15(24)19-10-4-1-8(2-5-10)17(26)27/h1-7H,(H,19,24)(H,22,25)(H,26,27)(H,20,21,23)
Stored Murcko scaffold: N(N[CH][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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.197 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.895; 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 · 1916025