Molecule card · MolClass #14320

3187129

3187129: 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: 14320
InChIKey: STYGGBAFHWWNMX-UHFFFAOYSA-N
Canonical SMILES: COc3cc4CCN(Cc1cccc(c1)OC(F)(F)F)C(C2CC2)c4(cc3(O))
Standard InChI: InChI=1S/C21H22F3NO3/c1-27-19-10-15-7-8-25(20(14-5-6-14)17(15)11-18(19)26)12-13-3-2-4-16(9-13)28-21(22,23)24/h2-4,9-11,14,20,26H,5-8,12H2,1H3
Stored Murcko scaffold: c1ccc(cc1)CN2CCc3ccccc3C2C4CC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.4 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.578; 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 · 3187129