Molecule card · MolClass #14447

3188251

3188251: 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: 14447
InChIKey: MNIDKIPJVGQOEN-UHFFFAOYSA-N
Canonical SMILES: CS(=O)(=O)CCOC(=O)C4=CC(CCCO)=CC(c1ccc(cc1)CN2CCCC2)N(Cc3cccc(c3)OC(F)(F)F)C=C4(C(=O)OCCS(C)(=O)=O)
Standard InChI: InChI=1S/C37H45F3N2O10S2/c1-53(46,47)19-17-50-35(44)32-22-28(8-6-16-43)23-34(30-12-10-27(11-13-30)24-41-14-3-4-15-41)42(26-33(32)36(45)51-18-20-54(2,48)49)25-29-7-5-9-31(21-29)52-37(38,39)40/h5,7,9-13,21-23,26,34,43H,3-4,6,8,14-20,24-25H2,1-2H3
Stored Murcko scaffold: C1=CC=CC(c2ccc(cc2)CN3CCCC3)N(C=C1)Cc4ccccc4

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.

3187311#14341

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 798.889 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.264; 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 · 3188251