Molecule card · MolClass #15278

3123128

3123128: 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: 15278
InChIKey: MSWDHARQWYSALS-OAOWJTDASA-N
Canonical SMILES: CC(C)S(=O)(=O)C3=NSC2=NC(=O)C(=Cc1ccco1)C(=N)N23
Standard InChI: InChI=1S/C13H12N4O4S2/c1-7(2)23(19,20)13-16-22-12-15-11(18)9(10(14)17(12)13)6-8-4-3-5-21-8/h3-7,14H,1-2H3/b9-6-,14-10?
Stored Murcko scaffold: N=1SC2=N[CH]C(=Cc3occc3)[CH]N2C1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; 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: 149.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.391 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.353; 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 · 3123128