Molecule card · MolClass #16882

1360949

1360949: 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: 16882
InChIKey: JGGKPOLOBUHZLZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c3c1CC(C)(C)OCc1sc3(NC(Nc2ccccc2(OC))=S)
Standard InChI: InChI=1S/C20H24N2O4S2/c1-5-25-18(23)16-12-10-20(2,3)26-11-15(12)28-17(16)22-19(27)21-13-8-6-7-9-14(13)24-4/h6-9H,5,10-11H2,1-4H3,(H2,21,22,27)
Stored Murcko scaffold: O1Cc2sc(cc2CC1)N[CH]Nc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.828; 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 · 1360949