Molecule card · MolClass #15692

1175664

1175664: 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: 15692
InChIKey: UXPSXUJFIYJWLS-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)n3nc2CS(=O)Cc2c3(NC(C)=O)
Standard InChI: InChI=1S/C14H15N3O3S/c1-9(18)15-14-12-7-21(19)8-13(12)16-17(14)10-3-5-11(20-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,15,18)
Stored Murcko scaffold: n1c2c(cn1-c3ccccc3)CSC2

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.

4248972#28353
49677794#29617
49649222#33732
7971441#47984
CCC(CC)C(=O)Nc1n(nc2CS(=O)(=O)Cc21)c1ccc(Cl)cc1#151714

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 305.354 g/mol; CDK 2.12 · 2026-08-19
XLogP: -1.292; 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 · 1175664