Molecule card · MolClass #15357

1983647

1983647: 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: 15357
InChIKey: HECAAMWOEJNDEO-UHFFFAOYSA-N
Canonical SMILES: CN(C)C1NC(=O)N2CCSC2(N1)
Standard InChI: InChI=1S/C7H10N4OS/c1-10(2)5-8-6(12)11-3-4-13-7(11)9-5/h3-4H2,1-2H3
Stored Murcko scaffold: N1=CN=C2SCCN2[CH]1

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.

857675#26147
848467#36175

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 198.247 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.378; 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 · 1983647