Molecule card · MolClass #16741

2075042

2075042: 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: 16741
InChIKey: LAMXFJJORDIKCB-VOTSOKGWSA-N
Canonical SMILES: CN(C)C=CC(=O)c2ccc(c1cc(n(C)n1)C(F)(F)F)s2
Standard InChI: InChI=1S/C14H14F3N3OS/c1-19(2)7-6-10(21)12-5-4-11(22-12)9-8-13(14(15,16)17)20(3)18-9/h4-8H,1-3H3/b7-6+
Stored Murcko scaffold: n1[nH]ccc1-c2sccc2

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.

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: 66.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.342 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.852; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 2075042