Molecule card · MolClass #12408

3622841

3622841: 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: 12408
InChIKey: SYJUPFOZANWTNE-ZTKZIYFRSA-N
Canonical SMILES: C#CCOc1ccc(cc1)C=NNC(=O)c2ccc(OCCCCCCC(=O)NO)c3ccccc23
Standard InChI: InChI=1S/C28H29N3O5/c1-2-18-35-22-14-12-21(13-15-22)20-29-30-28(33)25-16-17-26(24-10-7-6-9-23(24)25)36-19-8-4-3-5-11-27(32)31-34/h1,6-7,9-10,12-17,20,34H,3-5,8,11,18-19H2,(H,30,33)(H,31,32)/b29-20+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2cccc3ccccc32

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.

3622718#12163

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 487.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.757; 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 · 3622841