Molecule card · MolClass #16833

1981135

1981135: 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: 16833
InChIKey: HHBHVNHQQIAAMK-UHFFFAOYSA-N
Canonical SMILES: C=CCOc1ccc(cc1)C=C3C(=O)n2nc(nc2S3)c4ccccc4(OC(C)=O)
Standard InChI: InChI=1S/C22H17N3O4S/c1-3-12-28-16-10-8-15(9-11-16)13-19-21(27)25-22(30-19)23-20(24-25)17-6-4-5-7-18(17)29-14(2)26/h3-11,13H,1,12H2,2H3
Stored Murcko scaffold: n1c(nn2[CH]C(Sc12)=Cc3ccccc3)-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.

4341-1136#24710
4341-1137#24711
14741539#46890
4244400#48726

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.371; 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 · 1981135