Molecule card · MolClass #17555

1243790

1243790: 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: 17555
InChIKey: JYUZEZGEGIZZEK-UHFFFAOYSA-N
Canonical SMILES: N#CC1CC3CCCCC3(NC1SCC(O)CS(=O)(=O)Cc2ccccc2)
Standard InChI: InChI=1S/C20H22N2O3S2/c21-11-17-10-16-8-4-5-9-19(16)22-20(17)26-12-18(23)14-27(24,25)13-15-6-2-1-3-7-15/h1-3,6-7,10,18,23H,4-5,8-9,12-14H2
Stored Murcko scaffold: n1c(SCCCSCc2ccccc2)ccc3c1CCCC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.533 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.234; 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 · 1243790