Molecule card · MolClass #14972

3027125

3027125: 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: 14972
InChIKey: HXZGNAONMURXDC-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1cccc(c1)c3nn2c(C)nnc2s3
Standard InChI: InChI=1S/C12H11N5OS/c1-7-14-15-12-17(7)16-11(19-12)9-4-3-5-10(6-9)13-8(2)18/h3-6H,1-2H3,(H,13,18)
Stored Murcko scaffold: n1nc2sc(nn2c1)-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.

864817#31273
4262145#36991
7965304#39134
845708#40226
7965739#41373
864803#44602
865820#48278

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 273.315 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.823; 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 · 3027125