Molecule card · MolClass #16503

1947327

1947327: 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: 16503
InChIKey: WVQJVTXJJXPLSG-FYJGNVAPSA-N
Canonical SMILES: Cc1ccc(cc1)n3cnc(N=CN(C)C)c3(C(=O)c2ccccc2)
Standard InChI: InChI=1S/C20H20N4O/c1-15-9-11-17(12-10-15)24-14-22-20(21-13-23(2)3)18(24)19(25)16-7-5-4-6-8-16/h4-14H,1-3H3/b21-13+
Stored Murcko scaffold: n1cc([CH]c2ccccc2)n(c1)-c3ccccc3

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.

1925363#17626
856993#30109

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 50.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.536; 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.

Auto-fluorescence Prediction
Dataset #13 · 1947327