Molecule card · MolClass #14477

3221345

3221345: 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: 14477
InChIKey: FZHMRECJZPRSOS-JVCXMKTPSA-N
Canonical SMILES: COP(=O)(N=C3CC(=CC(c1cccs1)N3(Cc2cccc(c2)OC(F)(F)F))c4ccc(CO)cc4)OC
Standard InChI: InChI=1S/C26H26F3N2O5PS/c1-34-37(33,35-2)30-25-15-21(20-10-8-18(17-32)9-11-20)14-23(24-7-4-12-38-24)31(25)16-19-5-3-6-22(13-19)36-26(27,28)29/h3-14,23,32H,15-17H2,1-2H3/b30-25-
Stored Murcko scaffold: s1cccc1C2C=C(c3ccccc3)C[CH]N2Cc4ccccc4

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: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 566.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.796; 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 · 3221345