Molecule card · MolClass #16121

1925175

1925175: 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: 16121
InChIKey: COONIYPFPAOYGV-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1c2nnc(o2)c4c(c3ccc(cc3s4)Cl)Cl
Standard InChI: InChI=1S/C17H10Cl2N2O2S/c1-22-12-5-3-2-4-10(12)16-20-21-17(23-16)15-14(19)11-7-6-9(18)8-13(11)24-15/h2-8H,1H3
Stored Murcko scaffold: n1nc(oc1-c2sc3ccccc3c2)-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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.246 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.207; 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 · 1925175