Molecule card · MolClass #17854

3119169

3119169: 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: 17854
InChIKey: WIECDOAJJPVRIM-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)c2cc(nc(n2)SCC(=O)N4CC3(C)(CC4(CC(C)(C)C3)))C(F)(F)F
Standard InChI: InChI=1S/C24H28F3N3O2S/c1-22(2)10-16-11-23(3,13-22)14-30(16)20(31)12-33-21-28-18(9-19(29-21)24(25,26)27)15-5-7-17(32-4)8-6-15/h5-9,16H,10-14H2,1-4H3
Stored Murcko scaffold: n1ccc(nc1SC[CH]N2CC3CCCC2C3)-c4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 479.56 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.61; 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 · 3119169