Molecule card · MolClass #24413

1000-0257

1000-0257: 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

Imported compound names: 1000-0257Compound aggregation · compound_name
MolClass ID: 24413
InChIKey: CSAKNYVJHABGCT-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1nc(cs1)c2ccc(c(c2)Cl)Cl)c3cccc(c3)[N+](=O)[O-]
Standard InChI: InChI=1S/C16H9Cl2N3O3S/c17-12-5-4-9(7-13(12)18)14-8-25-16(19-14)20-15(22)10-2-1-3-11(6-10)21(23)24/h1-8H,(H,19,20,22)
Stored Murcko scaffold: n1c(scc1-c2ccccc2)N[CH]c3ccccc3

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.

1488-0481#24354
0389-1021#24593
0831-0436#24601

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.234 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.965; 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.

Compound aggregation
Dataset #16 · 1000-0257