Molecule card · MolClass #12150

3622644

3622644: 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: 12150
InChIKey: ACEMCMMKBSTXSC-GVJBRAEESA-N
Canonical SMILES: ONC(=O)CCCCCCC(=O)NN=Cc1cccc(c1)CN3C(=O)CCC=CCCC(=O)OC2CCCCC23
Standard InChI: InChI=1S/C30H42N4O6/c35-27(16-5-1-2-6-17-28(36)33-39)32-31-21-23-12-11-13-24(20-23)22-34-25-14-9-10-15-26(25)40-30(38)19-8-4-3-7-18-29(34)37/h3-4,11-13,20-21,25-26,39H,1-2,5-10,14-19,22H2,(H,32,35)(H,33,36)/b4-3+,31-21+/t25-,26-/m1/s1
Stored Murcko scaffold: O1[CH]CCC=CCC[CH]N(Cc2ccccc2)C3CCCCC13

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 554.679 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.86; 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 · 3622644