Molecule card · MolClass #12246

3636540

3636540: 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: 12246
InChIKey: PEUNALDEZRKJFG-HHHXNRCGSA-N
Canonical SMILES: CC(C)=CCN(CC#Cc1ccccc1)C(COC(=O)NCCCCCC(=O)NO)c2ccccc2
Standard InChI: InChI=1S/C29H37N3O4/c1-24(2)19-22-32(21-12-15-25-13-6-3-7-14-25)27(26-16-8-4-9-17-26)23-36-29(34)30-20-11-5-10-18-28(33)31-35/h3-4,6-9,13-14,16-17,19,27,35H,5,10-11,18,20-23H2,1-2H3,(H,30,34)(H,31,33)/t27-/m1/s1
Stored Murcko scaffold: C(#CCNCc1ccccc1)c2ccccc2

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.

3187737#12050

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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 491.623 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.68; 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 · 3636540