Molecule card · MolClass #16204

1910276

1910276: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 16204
InChIKey: XZRYVQZZZLWTIZ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)CSc2nnc(o2)c5cc4CCc3ccccc3c4s5
Standard InChI: InChI=1S/C22H18N2OS2/c1-14-6-8-15(9-7-14)13-26-22-24-23-21(25-22)19-12-17-11-10-16-4-2-3-5-18(16)20(17)27-19/h2-9,12H,10-11,13H2,1H3
Stored Murcko scaffold: n1nc(oc1SCc2ccccc2)-c3sc4-c5ccccc5CCc4c3

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: 0; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 390.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.667; 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 · 1910276