Molecule card · MolClass #16928

1948900

1948900: 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: 16928
InChIKey: OWEOKOYDTUZPMB-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(NC(=O)c2c1CCCc1sc2(NC(=O)C(F)(F)F))c(C)c3
Standard InChI: InChI=1S/C18H17F3N2O2S/c1-9-6-7-12(10(2)8-9)22-15(24)14-11-4-3-5-13(11)26-16(14)23-17(25)18(19,20)21/h6-8H,3-5H2,1-2H3,(H,22,24)(H,23,25)
Stored Murcko scaffold: s1cc([CH]Nc2ccccc2)c3c1CCC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.402 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.303; 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 · 1948900