Molecule card · MolClass #17050

1734767

1734767: 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: 17050
InChIKey: JLLCYNCQROAMOB-UHFFFAOYSA-N
Canonical SMILES: Cc2cc(NC(=O)COc1ccc(cc1Cl)Cl)n(CCC#N)n2
Standard InChI: InChI=1S/C15H14Cl2N4O2/c1-10-7-14(21(20-10)6-2-5-18)19-15(22)9-23-13-4-3-11(16)8-12(13)17/h3-4,7-8H,2,6,9H2,1H3,(H,19,22)
Stored Murcko scaffold: n1ccc([nH]1)N[CH]COc2ccccc2

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.204 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.974; 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 · 1734767