Molecule card · MolClass #18470

2066564

2066564: 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: 18470
InChIKey: MZULKFPKHSPWHO-UHFFFAOYSA-N
Canonical SMILES: N#CC=3C(c1ccccc1Cl)C(C(=O)c2cccs2)C(O)(NC=3SCC(N)=O)C(F)(F)F
Standard InChI: InChI=1S/C20H15ClF3N3O3S2/c21-12-5-2-1-4-10(12)15-11(8-25)18(32-9-14(26)28)27-19(30,20(22,23)24)16(15)17(29)13-6-3-7-31-13/h1-7,15-16,27,30H,9H2,(H2,26,28)
Stored Murcko scaffold: s1cccc1[CH]C2CNC=CC2c3ccccc3

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.

17507690#31668
17407670#46583

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 169.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 501.932 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.606; 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 · 2066564