Molecule card · MolClass #12148

3622638

3622638: 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: 12148
InChIKey: CLNMRUQBKUGXCJ-GSGINCICSA-N
Canonical SMILES: ONC(=O)CCCCCOc1ccc(cc1)C(=O)NN=Cc2ccc(cc2)CN3CC(OC(=O)CCC=CCCC3(=O))c4ccccc4
Standard InChI: InChI=1S/C37H42N4O7/c42-34(40-46)13-7-4-10-24-47-32-22-20-31(21-23-32)37(45)39-38-25-28-16-18-29(19-17-28)26-41-27-33(30-11-5-3-6-12-30)48-36(44)15-9-2-1-8-14-35(41)43/h1-3,5-6,11-12,16-23,25,33,46H,4,7-10,13-15,24,26-27H2,(H,39,45)(H,40,42)/b2-1+,38-25+/t33-/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
3622581#12136
3622623#12145
3622634#12147
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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 146.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 654.753 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.995; 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 · 3622638