Molecule card · MolClass #12155

3622670

3622670: 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: 12155
InChIKey: SFRODAGNFRKBTP-IIWQJNALSA-N
Canonical SMILES: O=C(CCCCCC(=O)Nc1ccccc1(O))NN=Cc2cccc(c2)CN4C(=O)CCC=CCCC(=O)OC3CCCCC34
Standard InChI: InChI=1S/C35H44N4O6/c40-30-17-10-8-15-28(30)37-32(41)19-4-3-5-20-33(42)38-36-24-26-13-12-14-27(23-26)25-39-29-16-9-11-18-31(29)45-35(44)22-7-2-1-6-21-34(39)43/h1-2,8,10,12-15,17,23-24,29,31,40H,3-7,9,11,16,18-22,25H2,(H,37,41)(H,38,42)/b2-1+,36-24+/t29-,31-/m1/s1
Stored Murcko scaffold: N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC3CCCCC23)N[CH]CCCCC[CH]Nc4ccccc4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; 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: 137.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 616.748 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.807; 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 · 3622670