Molecule card · MolClass #17024

1975243

1975243: 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: 17024
InChIKey: YXJZOUAFLMXTTM-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C2=C(CCl)OC(N)=C(C#N)C2(c1cccc(c1Cl)Cl)
Standard InChI: InChI=1S/C16H13Cl3N2O3/c1-2-23-16(22)13-11(6-17)24-15(21)9(7-20)12(13)8-4-3-5-10(18)14(8)19/h3-5,12H,2,6,21H2,1H3
Stored Murcko scaffold: O1C=CC(C=C1)c2ccccc2

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.

1971454#17052
858737#38926
CD 06681#80389

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.645 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.575; 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 · 1975243