Molecule card · MolClass #12141

3622592

3622592: 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: 12141
InChIKey: NTHBFIMXNHVRML-NDMZTVNMSA-N
Canonical SMILES: ONC(=O)CCCCCCOc4ccc(C(=O)NN=Cc1cccc(c1)CN3C(=O)CCC=CCCC(=O)OC2CCCC23)c5ccccc45
Standard InChI: InChI=1S/C39H46N4O7/c44-36(42-48)19-5-3-4-10-24-49-34-23-22-32(30-15-8-9-16-31(30)34)39(47)41-40-26-28-13-11-14-29(25-28)27-43-33-17-12-18-35(33)50-38(46)21-7-2-1-6-20-37(43)45/h1-2,8-9,11,13-16,22-23,25-26,33,35,48H,3-7,10,12,17-21,24,27H2,(H,41,47)(H,42,44)/b2-1+,40-26+/t33-,35-/m0/s1
Stored Murcko scaffold: N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC3CCCC23)N[CH]c4cccc5ccccc54

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.

No other molecules currently have this stored scaffold.

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: 682.807 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.359; 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 · 3622592