Molecule card · MolClass #12149

3622642

3622642: 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: 12149
InChIKey: FXTDWOZYHSQLPM-FLOZBZQISA-N
Canonical SMILES: COc1cc(ccc1(OCCCCCCC(=O)NO))C(=O)NN=Cc2cccc(c2)CN4C(=O)CCC=CCCC(=O)OC3CCCCC34
Standard InChI: InChI=1S/C37H48N4O8/c1-47-33-24-29(20-21-32(33)48-22-11-5-4-6-17-34(42)40-46)37(45)39-38-25-27-13-12-14-28(23-27)26-41-30-15-9-10-16-31(30)49-36(44)19-8-3-2-7-18-35(41)43/h2-3,12-14,20-21,23-25,30-31,46H,4-11,15-19,22,26H2,1H3,(H,39,45)(H,40,42)/b3-2+,38-25+/t30-,31-/m1/s1
Stored Murcko scaffold: N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC3CCCCC23)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.

3622620#12143
3622664#12154

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: 155.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 676.8 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.366; 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 · 3622642