Molecule card · MolClass #18034

1969314

1969314: 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: 18034
InChIKey: ZUSOTXJNBKGKQZ-UHFFFAOYSA-N
Canonical SMILES: Cc3ccccc3(COC(=O)NNC(=O)CNS(=O)(=O)c2cccc1nsnc12)
Standard InChI: InChI=1S/C17H17N5O5S2/c1-11-5-2-3-6-12(11)10-27-17(24)20-19-15(23)9-18-29(25,26)14-8-4-7-13-16(14)22-28-21-13/h2-8,18H,9-10H2,1H3,(H,19,23)(H,20,24)
Stored Murcko scaffold: n1snc2c1cccc2SNC[CH]NN[CH]OCc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 176 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 435.48 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.739; 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 · 1969314