Molecule card · MolClass #18129

1980823

1980823: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 18129
InChIKey: GKQKDNZXMWDDAX-UHFFFAOYSA-N
Canonical SMILES: Cc1cc2NC(C)(C)C4C(c2(cc1(C)))C(N(c3cccc(c3)C(F)(F)F)S4)=S
Standard InChI: InChI=1S/C21H19F3N2S2/c1-11-8-15-16(9-12(11)2)25-20(3,4)18-17(15)19(27)26(28-18)14-7-5-6-13(10-14)21(22,23)24/h5-10,25H,1-4H3
Stored Murcko scaffold: S1C2=C([CH]N1c3ccccc3)c4ccccc4NC2

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.

17403172#30300
17507086#37677
17411545#37791
17403363#39663

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 44.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 420.517 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.447; 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 · 1980823