Molecule card · MolClass #14975

3120095

3120095: 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: 14975
InChIKey: ODNLIDJQNNHGJB-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(nn1)Oc2cc(C)nc(n2)SC
Standard InChI: InChI=1S/C12H14N4O2S/c1-4-17-9-5-6-10(16-15-9)18-11-7-8(2)13-12(14-11)19-3/h5-7H,4H2,1-3H3
Stored Murcko scaffold: n1nc(Oc2ncncc2)ccc1

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.

24823318#29401
14726845#31301
24787741#37983
24810695#37992
24818337#40316

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.332 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.529; 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 · 3120095