Molecule card · MolClass #13149

1918383

1918383: 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: 13149
InChIKey: NBJDXQXEKQJYJM-UHFFFAOYSA-N
Canonical SMILES: CC4Nc1ccccc1c5c(NC(=O)c2ccccc2)c3ccccc3n45
Standard InChI: InChI=1S/C23H17N3O/c1-15-24-19-13-7-5-11-17(19)22-21(18-12-6-8-14-20(18)26(15)22)25-23(27)16-9-3-2-4-10-16/h2-14H,1H3,(H,25,27)
Stored Murcko scaffold: N1=Cn2c3ccccc3c(N[CH]c4ccccc4)c2-c5ccccc15

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.771; 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 · 1918383