Molecule card · MolClass #12136

3622581

3622581: 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: 12136
InChIKey: AMESBMQYKRKCMX-QMOHHECVSA-N
Canonical SMILES: ONC(=O)CCCCCCOc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)CN3CC(OC(=O)CCC=CCCC3(=O))c4ccccc4
Standard InChI: InChI=1S/C38H44N4O7/c43-35(41-47)14-8-3-4-11-25-48-33-23-21-32(22-24-33)38(46)40-39-26-29-17-19-30(20-18-29)27-42-28-34(31-12-6-5-7-13-31)49-37(45)16-10-2-1-9-15-36(42)44/h1-2,5-7,12-13,17-24,26,34,47H,3-4,8-11,14-16,25,27-28H2,(H,40,46)(H,41,43)/b2-1+,39-26+/t34-/m1/s1
Stored Murcko scaffold: N(=Cc1ccc(cc1)CN2[CH]CCC=CCC[CH]OC(c3ccccc3)C2)N[CH]c4ccccc4

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.

3622458#12114
3622462#12116
3622472#12120
3622623#12145
3622634#12147
3622638#12148
3622678#12156
3622700#12159
3622710#12160
3622712#12161

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: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 668.78 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.564; 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 · 3622581