Molecule card · MolClass #12138

3622586

3622586: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 12138
InChIKey: GCNXDBMVXJYIDG-YIMJHZDBSA-N
Canonical SMILES: ONC(=O)CCCCCC(=O)NN=Cc1cccc(c1)CN3C(=O)CCC=CCCC(=O)OC2CCCC23
Standard InChI: InChI=1S/C28H38N4O6/c33-25(14-4-3-5-15-26(34)31-37)30-29-19-21-10-8-11-22(18-21)20-32-23-12-9-13-24(23)38-28(36)17-7-2-1-6-16-27(32)35/h1-2,8,10-11,18-19,23-24,37H,3-7,9,12-17,20H2,(H,30,33)(H,31,34)/b2-1+,29-19+/t23-,24-/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.

3622590#12140
3622803#12173

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 526.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.933; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

BetaCell Transdifferentiation
Dataset #11 · 3622586