Molecule card · MolClass #16067

1938003

1938003: 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: 16067
InChIKey: QJSWMAGRGDBRDI-UHFFFAOYSA-N
Canonical SMILES: O=C3Nc1ccccc1C3(=NNC(NC2CCS(=O)(=O)C2)=S)
Standard InChI: InChI=1S/C13H14N4O3S2/c18-12-11(9-3-1-2-4-10(9)15-12)16-17-13(21)14-8-5-6-22(19,20)7-8/h1-4,8H,5-7H2,(H2,14,17,21)(H,15,16,18)
Stored Murcko scaffold: N(N[CH]NC1CSCC1)=C2[CH]Nc3ccccc23

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.029; 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 · 1938003