Molecule card · MolClass #11600

2080191

2080191: 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: 11600
InChIKey: YPXCQEIIUYVWPW-UHFFFAOYSA-N
Canonical SMILES: CCCCN(c1ccccc1)c3ncnc2c3(cnn2(C))
Standard InChI: InChI=1S/C16H19N5/c1-3-4-10-21(13-8-6-5-7-9-13)16-14-11-19-20(2)15(14)17-12-18-16/h5-9,11-12H,3-4,10H2,1-2H3
Stored Murcko scaffold: n1cc2c(ncnc2Nc3ccccc3)[nH]1

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.

ZINC07448581#23520
49649470#33886
859066#48243
Cn1ncc2c(Nc3ccc(cc3)C(O)=O)ncnc12#151247

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.739; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 2080191