Molecule card · MolClass #11727

3214586

3214586: 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: 11727
InChIKey: AKSKGETVMNRLQL-NHFJDJAPSA-N
Canonical SMILES: ONC(=O)CCCCCC(=O)NN=Cc1ccc(cc1)N(c2ccccc2)c3ccccc3
Standard InChI: InChI=1S/C26H28N4O3/c31-25(14-8-3-9-15-26(32)29-33)28-27-20-21-16-18-24(19-17-21)30(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-2,4-7,10-13,16-20,33H,3,8-9,14-15H2,(H,28,31)(H,29,32)/b27-20+
Stored Murcko scaffold: c1ccc(cc1)N(c2ccccc2)c3ccccc3

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.

603-34-9#3115

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.527 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.489; 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 · 3214586