Molecule card · MolClass #11742

3214732

3214732: 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: 11742
InChIKey: VEXSUIWCEHSQCJ-HZHRSRAPSA-N
Canonical SMILES: CCn2c3ccccc3(c1cc(ccc12)C=NNC(=O)CCCCCC(=O)NO)
Standard InChI: InChI=1S/C22H26N4O3/c1-2-26-19-9-7-6-8-17(19)18-14-16(12-13-20(18)26)15-23-24-21(27)10-4-3-5-11-22(28)25-29/h6-9,12-15,29H,2-5,10-11H2,1H3,(H,24,27)(H,25,28)/b23-15+
Stored Murcko scaffold: c1ccc2c(c1)[nH]c3ccccc32

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 95.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.706; 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 · 3214732