Molecule card · MolClass #16154

1908158

1908158: 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: 16154
InChIKey: XXUVXDXSPRCFEN-CLFYSBASSA-N
Canonical SMILES: CC(O)=CC(=O)c1c(C)nn(c1(O))c2nc(cs2)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C17H14ClN3O3S/c1-9(22)7-14(23)15-10(2)20-21(16(15)24)17-19-13(8-25-17)11-3-5-12(18)6-4-11/h3-8,22,24H,1-2H3/b9-7-
Stored Murcko scaffold: n1cccn1-c2nc(cs2)-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.

829964#10665
1909017#16973
22414366#27762
24820108#28052
47194128#29134
17411475#40691
17411134#40694
24815007#47996

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.831 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.382; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1908158