Molecule card · MolClass #12089

3553873

3553873: 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: 12089
InChIKey: AAYBUIRGYJXTIE-YDZHTSKRSA-N
Canonical SMILES: ONC(=O)c1ccc(cc1)C(=O)NN=Cc2ccc4c(c2)Cc3ccccc34
Standard InChI: InChI=1S/C22H17N3O3/c26-21(15-6-8-16(9-7-15)22(27)25-28)24-23-13-14-5-10-20-18(11-14)12-17-3-1-2-4-19(17)20/h1-11,13,28H,12H2,(H,24,26)(H,25,27)/b23-13+
Stored Murcko scaffold: N(=Cc1ccc2-c3ccccc3Cc2c1)N[CH]c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.894; 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.

BetaCell Transdifferentiation
Dataset #11 · 3553873