Molecule card · MolClass #11766

3214960

3214960: 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: 11766
InChIKey: OZBKHHSULBEHSZ-LDADJPATSA-N
Canonical SMILES: ONC(=O)CCCCC(=O)NN=Cc2cccc1ccccc12
Standard InChI: InChI=1S/C17H19N3O3/c21-16(10-3-4-11-17(22)20-23)19-18-12-14-8-5-7-13-6-1-2-9-15(13)14/h1-2,5-9,12,23H,3-4,10-11H2,(H,19,21)(H,20,22)/b18-12+
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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 313.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.845; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3214960