Molecule card · MolClass #11735

3214358

3214358: 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: 11735
InChIKey: OJZSLEABPHCXLV-CPNJWEJPSA-N
Canonical SMILES: ONC(=O)CCCCCC(=O)NN=Cc1ccc2ccccc2(c1)
Standard InChI: InChI=1S/C18H21N3O3/c22-17(8-2-1-3-9-18(23)21-24)20-19-13-14-10-11-15-6-4-5-7-16(15)12-14/h4-7,10-13,24H,1-3,8-9H2,(H,20,22)(H,21,23)/b19-13+
Stored Murcko scaffold: c1ccc2ccccc2c1

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.

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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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.414; 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 · 3214358