Molecule card · MolClass #17796

2062986

2062986: 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: 17796
InChIKey: PODWDIABNHWHEZ-UHFFFAOYSA-N
Canonical SMILES: CC3(C)(CC1CC(C)(CN1S(=O)(=O)c2ccc(F)cc2(F))C3)
Standard InChI: InChI=1S/C16H21F2NO2S/c1-15(2)7-12-8-16(3,9-15)10-19(12)22(20,21)14-5-4-11(17)6-13(14)18/h4-6,12H,7-10H2,1-3H3
Stored Murcko scaffold: S(c1ccccc1)N2CC3CCCC2C3

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.

14727784#33123
7975395#42583

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.407 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.818; 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 · 2062986