Molecule card · MolClass #12154

3622664

3622664: 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: 12154
InChIKey: VTMRNRDWCPEVQC-PTLNKOHLSA-N
Canonical SMILES: ONC(=O)CCCCCCOc1cccc(c1)C(=O)NN=Cc2cccc(c2)CN4C(=O)CCC=CCCC(=O)OC3CCCCC34
Standard InChI: InChI=1S/C36H46N4O7/c41-33(39-45)19-5-3-4-10-22-46-30-16-12-15-29(24-30)36(44)38-37-25-27-13-11-14-28(23-27)26-40-31-17-8-9-18-32(31)47-35(43)21-7-2-1-6-20-34(40)42/h1-2,11-16,23-25,31-32,45H,3-10,17-22,26H2,(H,38,44)(H,39,41)/b2-1+,37-25+/t31-,32-/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
3622642#12149

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: 646.774 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.451; 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 · 3622664