Molecule card · MolClass #17513

1967043

1967043: 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: 17513
InChIKey: CUFYFWCXGTUYFR-UHFFFAOYSA-N
Canonical SMILES: NS(=O)(=O)c3cc(c(N1CCN(CC1)S(=O)(=O)c2cc(Cl)sc2Cl)s3)[N+](=O)[O-]
Standard InChI: InChI=1S/C12H12Cl2N4O6S4/c13-9-6-8(11(14)25-9)28(23,24)17-3-1-16(2-4-17)12-7(18(19)20)5-10(26-12)27(15,21)22/h5-6H,1-4H2,(H2,15,21,22)
Stored Murcko scaffold: s1ccc(SN2CCN(c3sccc3)CC2)c1

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 217.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 507.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.351; 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 · 1967043