Molecule card · MolClass #12095

3556643

3556643: 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: 12095
InChIKey: ULEFYRLZEKNFJE-MONYTURTSA-N
Canonical SMILES: ONC(=O)CCCCCNC(=O)OCc1ccc(cc1)CN2CC(OC(=O)CCC=CCCC2(=O))c3ccccc3
Standard InChI: InChI=1S/C31H39N3O7/c35-28(33-39)13-7-4-10-20-32-31(38)40-23-25-18-16-24(17-19-25)21-34-22-27(26-11-5-3-6-12-26)41-30(37)15-9-2-1-8-14-29(34)36/h1-3,5-6,11-12,16-19,27,39H,4,7-10,13-15,20-23H2,(H,32,38)(H,33,35)/b2-1+/t27-/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.

3622456#12113
3622460#12115
3622464#12117
3622482#12123
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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 565.658 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.301; 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 · 3556643