Molecule card · MolClass #12113

3622456

3622456: 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: 12113
InChIKey: RPAUYAKMZLPHMF-QZOVRBGJSA-N
Canonical SMILES: ONC(=O)CCCCC(=O)NN=Cc1ccc(cc1)CN2CC(OC(=O)CCC=CCCC2(=O))c3ccccc3
Standard InChI: InChI=1S/C30H36N4O6/c35-27(12-8-9-13-28(36)33-39)32-31-20-23-16-18-24(19-17-23)21-34-22-26(25-10-4-3-5-11-25)40-30(38)15-7-2-1-6-14-29(34)37/h1-5,10-11,16-20,26,39H,6-9,12-15,21-22H2,(H,32,35)(H,33,36)/b2-1+,31-20+/t26-/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
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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.631 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.835; 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 · 3622456