Molecule card · MolClass #12104

3614403

3614403: 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: 12104
InChIKey: NNXRHOGAIZJAJS-SDNWHVSQSA-N
Canonical SMILES: ONC(=O)C=Cc1ccc(cc1)OCCn3c4ccccc4(c2ccccc23)
Standard InChI: InChI=1S/C23H20N2O3/c26-23(24-27)14-11-17-9-12-18(13-10-17)28-16-15-25-21-7-3-1-5-19(21)20-6-2-4-8-22(20)25/h1-14,27H,15-16H2,(H,24,26)/b14-11+
Stored Murcko scaffold: O(c1ccccc1)CCn2c3ccccc3c4ccccc42

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.987; 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 · 3614403