Molecule card · MolClass #16065

1908066

1908066: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 16065
InChIKey: ZUZAKMDXNSRAJC-UFWORHAWSA-N
Canonical SMILES: c1ccc3c(c1)nc(nc3(NN=Cc2ccc(cc2Cl)Cl))Cl
Standard InChI: InChI=1S/C15H9Cl3N4/c16-10-6-5-9(12(17)7-10)8-19-22-14-11-3-1-2-4-13(11)20-15(18)21-14/h1-8H,(H,20,21,22)/b19-8+
Stored Murcko scaffold: N(=Cc1ccccc1)Nc2ncnc3ccccc32

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.618 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.95; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1908066