Molecule card · MolClass #50868

17415143

17415143: 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

Imported compound names: 17415143Mitochondrial Fusion · compound_name
MolClass ID: 50868
InChIKey: FVCVQWUTOOUNMO-UHFFFAOYSA-N
Canonical SMILES: CCCOP(=O)(OCCC)C(Nc1cccc(c1)C(F)(F)F)c2ccc(C)cc2
Standard InChI: InChI=1S/C21H27F3NO3P/c1-4-13-27-29(26,28-14-5-2)20(17-11-9-16(3)10-12-17)25-19-8-6-7-18(15-19)21(22,23)24/h6-12,15,20,25H,4-5,13-14H2,1-3H3
Stored Murcko scaffold: c1ccc(cc1)NCc2ccccc2

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.

(3-chloro-4-fluorophenyl)(4-methoxybenzyl)amine#2094
2045-52-5#2987
92-59-1#5415
833988#10662
833981#10663
766823#10709
1914316#12578
1914321#12579
1914360#12584
1698#20172
1778#20252
ZINC20430546#23589
26660820#33857
22414337#34805
7974262#35365
24821890#49156
22403684#50186
22403589#50187
17505464#50689
17415096#50867

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 57.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.558; 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.

Mitochondrial Fusion
Dataset #19 · 17415143