Molecule card · MolClass #17575

1909847

1909847: 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: 17575
InChIKey: KAYVCKFGCZSLAN-RGVLZGJSSA-N
Canonical SMILES: COC(=O)c2nn(c1ccccc1)c(c2(C=NO))Sc3ccc(cc3)Cl
Standard InChI: InChI=1S/C18H14ClN3O3S/c1-25-18(23)16-15(11-20-24)17(26-14-9-7-12(19)8-10-14)22(21-16)13-5-3-2-4-6-13/h2-11,24H,1H3/b20-11+
Stored Murcko scaffold: n1ccc(Sc2ccccc2)n1-c3ccccc3

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: 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: 102.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 387.842 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.162; 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 · 1909847