Molecule card · MolClass #12123

3622482

3622482: 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: 12123
InChIKey: BNLBUJPRZCBHPH-AXNQHOJWSA-N
Canonical SMILES: OC(=O)CCCCCCC(=O)NN=Cc1ccc(cc1)CN2CC(OC(=O)CCC=CCCC2(=O))c3ccccc3
Standard InChI: InChI=1S/C32H39N3O6/c36-29(14-8-1-3-10-16-31(38)39)34-33-22-25-18-20-26(21-19-25)23-35-24-28(27-12-6-5-7-13-27)41-32(40)17-11-4-2-9-15-30(35)37/h2,4-7,12-13,18-22,28H,1,3,8-11,14-17,23-24H2,(H,34,36)(H,38,39)/b4-2+,33-22+/t28-/m0/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]N(Cc2ccccc2)CC1c3ccccc3

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.

3556643#12095
3622456#12113
3622460#12115
3622464#12117
3622504#12127
3622508#12129
3622622#12144
3622680#12157
3622870#12184
3622945#12191
3622941#14635
3622943#14636
3622953#14640
3622962#14642

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 561.67 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.621; 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 · 3622482