Molecule card · MolClass #12023

2334

2334: 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: 12023
InChIKey: KWSXUGYAGMSUTN-LGMDPLHJSA-N
Canonical SMILES: CC(Nc1ccccc1)=C3C(=O)NC(Cc2ccccc2)C3(=O)
Standard InChI: InChI=1S/C19H18N2O2/c1-13(20-15-10-6-3-7-11-15)17-18(22)16(21-19(17)23)12-14-8-4-2-5-9-14/h2-11,16,20H,12H2,1H3,(H,21,23)/b17-13-
Stored Murcko scaffold: c1ccc(cc1)NC=C2[CH]NC([CH]2)Cc3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 306.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.999; 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.

BetaCell Transdifferentiation
Dataset #11 · 2334