Molecule card · MolClass #17237

1983432

1983432: 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: 17237
InChIKey: OTTCVULUAJCKFB-NTUHNPAUSA-N
Canonical SMILES: NC(NN=C1c2ccccc2(C(=O)C1([N+](=O)[O-])Cl))=S
Standard InChI: InChI=1S/C10H7ClN4O3S/c11-10(15(17)18)7(13-14-9(12)19)5-3-1-2-4-6(5)8(10)16/h1-4H,(H3,12,14,19)/b13-7+
Stored Murcko scaffold: c1ccc2[CH]C[CH]c2c1

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.

485-47-2#5522
83-26-1#6382
1916000#12845

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 142.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.707 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.954; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1983432