Molecule card · MolClass #11693

3214230

3214230: 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: 11693
InChIKey: JNXDFUBLWGDLQS-HZHRSRAPSA-N
Canonical SMILES: O=C(CCCCCC(=O)Nc1ccccc1(O))NN=Cc2ccc3OCCOc3(c2)
Standard InChI: InChI=1S/C22H25N3O5/c26-18-7-5-4-6-17(18)24-21(27)8-2-1-3-9-22(28)25-23-15-16-10-11-19-20(14-16)30-13-12-29-19/h4-7,10-11,14-15,26H,1-3,8-9,12-13H2,(H,24,27)(H,25,28)/b23-15+
Stored Murcko scaffold: N(=Cc1ccc2OCCOc2c1)N[CH]CCCCC[CH]Nc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 411.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.284; 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 · 3214230