Molecule card · MolClass #17561

1974965

1974965: 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: 17561
InChIKey: DLOKQSSIIBJMQB-CLFYSBASSA-N
Canonical SMILES: CN=C1N(C)C(=O)C(CC(N)=O)S1
Standard InChI: InChI=1S/C7H11N3O2S/c1-9-7-10(2)6(12)4(13-7)3-5(8)11/h4H,3H2,1-2H3,(H2,8,11)/b9-7-
Stored Murcko scaffold: [N]1[CH]SC[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.

16953921#28490
843522#33555
847122#43825

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 201.248 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.509; 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 · 1974965