Molecule card · MolClass #18157

1910258

1910258: 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: 18157
InChIKey: GFFOBARFWOTYGU-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)NNC(=O)c4cc3CCc2ccccc2c3s4
Standard InChI: InChI=1S/C20H18N2O3S2/c1-13-6-10-16(11-7-13)27(24,25)22-21-20(23)18-12-15-9-8-14-4-2-3-5-17(14)19(15)26-18/h2-7,10-12,22H,8-9H2,1H3,(H,21,23)
Stored Murcko scaffold: S(NN[CH]c1sc2-c3ccccc3CCc2c1)c4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 398.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.68; 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 · 1910258