Molecule card · MolClass #17942

3122302

3122302: 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: 17942
InChIKey: ASEBKECJZNMNSC-UHFFFAOYSA-N
Canonical SMILES: N=C3N(c1cccc(c1)C(F)(F)F)C2CS(=O)(=O)CC2S3
Standard InChI: InChI=1S/C12H11F3N2O2S2/c13-12(14,15)7-2-1-3-8(4-7)17-9-5-21(18,19)6-10(9)20-11(17)16/h1-4,9-10,16H,5-6H2
Stored Murcko scaffold: S1[CH]N(c2ccccc2)C3CSCC13

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.

3122514#17805
7977386#37359
865001#38110
863576#39706
22414763#39850
865355#40423
864649#40684

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.356 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.497; 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 · 3122302