Molecule card · MolClass #7073

50330-59-1

50330-59-1: 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: 7073
InChIKey: YMJXPUGNWIWFJI-UHFFFAOYSA-N
Canonical SMILES: CN(C)C(=O)c3nc4CN=C(c1ccccc1Cl)c2cc(ccc2n4(n3))Cl
Standard InChI: InChI=1S/C19H15Cl2N5O/c1-25(2)19(27)18-23-16-10-22-17(12-5-3-4-6-14(12)21)13-9-11(20)7-8-15(13)26(16)24-18/h3-9H,10H2,1-2H3
Stored Murcko scaffold: n1cnn-2c1CN=C(c3ccccc3)c4ccccc42

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.262 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.705; 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.

Toxicity Benchmark
Dataset #5 · 50330-59-1