Molecule card · MolClass #58215

SPB 03738

SPB 03738: 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

Imported compound names: SPB 03738Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 58215
InChIKey: YTIRHOCYWDBJQI-OVCLIPMQSA-N
Canonical SMILES: CC(=NNC(N)=S)c1csc(n1)c2ccccc2
Standard InChI: InChI=1S/C12H12N4S2/c1-8(15-16-12(13)17)10-7-18-11(14-10)9-5-3-2-4-6-9/h2-7H,1H3,(H3,13,16,17)/b15-8+
Stored Murcko scaffold: n1ccsc1-c2ccccc2

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.

24817206#30023
24837644#42066
7969551#44445
3715833#45934
24820066#45992
4248926#46169
24817072#48400
28576#82869
CC(=NNC(N)=S)c1csc(-c2ccccc2)n1#150890
CCOC(=O)c1sc(nc1O)c1ccc(C)cc1#154957
NC(=NO)c1csc(n1)c1ccc(F)cc1F#154959
CC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F#154965
CCOC(=O)c1sc(nc1C(=O)OCC)c1ccccc1#155012

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 123.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 276.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.985; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SPB 03738