Molecule card · MolClass #16876

1975915

1975915: 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: 16876
InChIKey: RFTVKQDUXJVVCU-UHFFFAOYSA-N
Canonical SMILES: CCOc2ccc3nc(SCCNS(=O)(=O)c1cccc(c1)[N+](=O)[O-])sc3(c2)
Standard InChI: InChI=1S/C17H17N3O5S3/c1-2-25-13-6-7-15-16(11-13)27-17(19-15)26-9-8-18-28(23,24)14-5-3-4-12(10-14)20(21)22/h3-7,10-11,18H,2,8-9H2,1H3
Stored Murcko scaffold: n1c(sc2ccccc12)SCCNSc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 439.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.33; 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 · 1975915