Molecule card · MolClass #16895

3025473

3025473: 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: 16895
InChIKey: KKYOUUOVONQGSL-PLRJNAJWSA-N
Canonical SMILES: NC(=O)c4ccccc4(N=C1CC(Oc2ccc(cc12)Cl)c3ccccc3)
Standard InChI: InChI=1S/C22H15ClN2O2/c23-15-10-11-20-17(12-15)19(13-21(27-20)14-6-2-1-3-7-14)25-18-9-5-4-8-16(18)22(24)26/h1-13H,(H2,24,26)/b25-19-
Stored Murcko scaffold: N(c1ccccc1)=C2C=C(Oc3ccccc23)c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 55.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.82 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.938; 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 · 3025473