Molecule card · MolClass #12656

1914903

1914903: 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: 12656
InChIKey: SBMBEWUFESAVAR-UHFFFAOYSA-N
Canonical SMILES: O=[N+]([O-])c3c(ncnc3(NN(c1ccccc1)c2ccccc2))NN(c4ccccc4)c5ccccc5
Standard InChI: InChI=1S/C28H23N7O2/c36-35(37)26-27(31-33(22-13-5-1-6-14-22)23-15-7-2-8-16-23)29-21-30-28(26)32-34(24-17-9-3-10-18-24)25-19-11-4-12-20-25/h1-21H,(H2,29,30,31,32)
Stored Murcko scaffold: n1cnc(cc1NN(c2ccccc2)c3ccccc3)NN(c4ccccc4)c5ccccc5

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 489.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.123; 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 · 1914903