Molecule card · MolClass #12152

3622650

3622650: 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: 12152
InChIKey: OBIYOBZKWHHIRM-SFMCQUJASA-N
Canonical SMILES: O=C(CCCCC(=O)Nc1ccccc1(O))NN=Cc2cccc(c2)CN4C(=O)CCC=CCCC(=O)OC3CCCCC34
Standard InChI: InChI=1S/C34H42N4O6/c39-29-16-7-5-14-27(29)36-31(40)18-9-10-19-32(41)37-35-23-25-12-11-13-26(22-25)24-38-28-15-6-8-17-30(28)44-34(43)21-4-2-1-3-20-33(38)42/h1-2,5,7,11-14,16,22-23,28,30,39H,3-4,6,8-10,15,17-21,24H2,(H,36,40)(H,37,41)/b2-1+,35-23+/t28-,30-/m1/s1
Stored Murcko scaffold: N(=Cc1cccc(c1)CN2[CH]CCC=CCC[CH]OC3CCCCC23)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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.722 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.238; 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 · 3622650