Molecule card · MolClass #15482

1909458

1909458: 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: 15482
InChIKey: JEZKUILHUAOADY-UHFFFAOYSA-N
Canonical SMILES: COC2CCNC(NC=NOCc1cccc(c1Cl)Cl)C2(C#N)
Standard InChI: InChI=1S/C15H12Cl2N4O2/c1-22-13-5-6-19-15(11(13)7-18)20-9-21-23-8-10-3-2-4-12(16)14(10)17/h2-6,9H,8H2,1H3,(H,19,20,21)
Stored Murcko scaffold: N(OCc1ccccc1)=CNc2ncccc2

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.

24817793#30252
14729292#45530

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.188 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.696; 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 · 1909458