Molecule card · MolClass #16881

1342557

1342557: 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: 16881
InChIKey: LXGMWWYPCFRXQS-UHFFFAOYSA-N
Canonical SMILES: NC(=O)Cn4c(CSc2nc1ccccc1n2(CC(N)=O))nc3ccccc34
Standard InChI: InChI=1S/C19H18N6O2S/c20-16(26)9-24-14-7-3-1-5-12(14)22-18(24)11-28-19-23-13-6-2-4-8-15(13)25(19)10-17(21)27/h1-8H,9-11H2,(H2,20,26)(H2,21,27)
Stored Murcko scaffold: n1c(SCc2nc3ccccc3[nH]2)[nH]c4ccccc14

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.144; 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 · 1342557