Molecule card · MolClass #12173

3622803

3622803: 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: 12173
InChIKey: BPWBOEDBRUUABH-KZVWCEJFSA-N
Canonical SMILES: ONC(=O)CCCCCCC(=O)NN=Cc1ccc(cc1)CN3C(=O)CCC=CCCC(=O)OC2CCCC23
Standard InChI: InChI=1S/C29H40N4O6/c34-26(12-5-1-2-6-13-27(35)32-38)31-30-20-22-16-18-23(19-17-22)21-33-24-10-9-11-25(24)39-29(37)15-8-4-3-7-14-28(33)36/h3-4,16-20,24-25,38H,1-2,5-15,21H2,(H,31,34)(H,32,35)/b4-3+,30-20+/t24-,25-/m0/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]N(Cc2ccccc2)C3CCCC13

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.

3622586#12138
3622590#12140

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 540.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.502; 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 · 3622803