Molecule card · MolClass #16573

3119951

3119951: 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: 16573
InChIKey: CENVFJCLDHWQLK-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc2nc1c3ccccc3(CCc1c(n2)C(F)(F)F))N4CCCC4
Standard InChI: InChI=1S/C19H18F3N3OS/c20-19(21,22)17-14-8-7-12-5-1-2-6-13(12)16(14)23-18(24-17)27-11-15(26)25-9-3-4-10-25/h1-2,5-6H,3-4,7-11H2
Stored Murcko scaffold: n1cc2c(nc1SC[CH]N3CCCC3)-c4ccccc4CC2

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.428 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.17; 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 · 3119951