Molecule card · MolClass #16398

1908752

1908752: 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: 16398
InChIKey: ZUDDBZPLIRFNQX-OQKWZONESA-N
Canonical SMILES: c1ccc4c(c1)CC2=C4(C(CCS2)=NOCc3ccc(cc3Cl)Cl)
Standard InChI: InChI=1S/C19H15Cl2NOS/c20-14-6-5-13(16(21)10-14)11-23-22-17-7-8-24-18-9-12-3-1-2-4-15(12)19(17)18/h1-6,10H,7-9,11H2/b22-17+
Stored Murcko scaffold: N(OCc1ccccc1)=C2C=3c4ccccc4CC3SCC2

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.89 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.539; 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 · 1908752