Molecule card · MolClass #12119

3622470

3622470: 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: 12119
InChIKey: KOVFPPBRUNCZIP-XUUVJRQTSA-N
Canonical SMILES: O=C(CCCCC(=O)Nc1ccccc1(O))NN=Cc2ccc(cc2)CN3CC(OC(=O)CCC=CCCC3(=O))c4ccccc4
Standard InChI: InChI=1S/C36H40N4O6/c41-31-15-9-8-14-30(31)38-33(42)16-10-11-17-34(43)39-37-24-27-20-22-28(23-21-27)25-40-26-32(29-12-4-3-5-13-29)46-36(45)19-7-2-1-6-18-35(40)44/h1-5,8-9,12-15,20-24,32,41H,6-7,10-11,16-19,25-26H2,(H,38,42)(H,39,43)/b2-1+,37-24+/t32-/m0/s1
Stored Murcko scaffold: N(=Cc1ccc(cc1)CN2[CH]CCC=CCC[CH]OC(c3ccccc3)C2)N[CH]CCCC[CH]Nc4ccccc4

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: 10; 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: 624.727 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.351; 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 · 3622470