Molecule card · MolClass #18394

3120159

3120159: 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: 18394
InChIKey: DOXINZMLLUFNBZ-UHFFFAOYSA-N
Canonical SMILES: CC=2NC(NC(c1cccs1)C=2(C(N)=O))=S
Standard InChI: InChI=1S/C10H11N3OS2/c1-5-7(9(11)14)8(13-10(15)12-5)6-3-2-4-16-6/h2-4,8H,1H3,(H2,11,14)(H2,12,13,15)
Stored Murcko scaffold: s1cccc1C2C=CN[CH]N2

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.

14739025#32650
14738208#48031

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 127.48 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 253.346 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.373; 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 · 3120159