Molecule card · MolClass #14333

3187226

3187226: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 14333
InChIKey: SYHDATNALZEIFF-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C2=CC(CCCO)=CC(C)N(Cc1cccc(c1)OC(F)(F)F)C=C2(C(=O)OC)
Standard InChI: InChI=1S/C23H26F3NO6/c1-15-10-16(7-5-9-28)12-19(21(29)31-2)20(22(30)32-3)14-27(15)13-17-6-4-8-18(11-17)33-23(24,25)26/h4,6,8,10-12,14-15,28H,5,7,9,13H2,1-3H3
Stored Murcko scaffold: C1=CC=CCN(C=C1)Cc2ccccc2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 469.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.328; 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 · 3187226