Molecule card · MolClass #17645

2061452

2061452: 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: 17645
InChIKey: XCAXYYDOKXTSPT-UHFFFAOYSA-N
Canonical SMILES: CC(C)C(=O)N=C2N(c1ccccc1Cl)C(CS2)c3ccccc3
Standard InChI: InChI=1S/C19H17ClN2OS/c1-13(2)18(23)21-19-22(16-11-7-6-10-15(16)20)17(12-24-19)14-8-4-3-5-9-14/h3-13H,1-2H3
Stored Murcko scaffold: S1C=C(c2ccccc2)N([CH]1)c3ccccc3

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.

17507343#31267
17412407#41264
Cl.COc1ccc(cc1)N1C(=N)SC=C1c1ccc(C)cc1#154445

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 29.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.871 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.82; 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 · 2061452