Molecule card · MolClass #11733

3214658

3214658: 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: 11733
InChIKey: LTLYRROLUKCQDQ-LDADJPATSA-N
Canonical SMILES: ONC(=O)CCCCCC(=O)NN=CC1CCc2ccccc2(N1)
Standard InChI: InChI=1S/C17H20N4O3/c22-16(8-2-1-3-9-17(23)21-24)20-18-12-14-11-10-13-6-4-5-7-15(13)19-14/h4-7,10-12,24H,1-3,8-9H2,(H,20,22)(H,21,23)/b18-12+
Stored Murcko scaffold: n1cccc2ccccc12

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: 103.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.34; 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 · 3214658