Molecule card · MolClass #50867

17415096

17415096: 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

Imported compound names: 17415096Mitochondrial Fusion · compound_name
MolClass ID: 50867
InChIKey: GZEFIKYFYQREPS-UHFFFAOYSA-N
Canonical SMILES: CCCOP(=O)(OCCC)C(Nc1ccc(cc1)C(C)C)c2ccc(cc2)[N+](=O)[O-]
Standard InChI: InChI=1S/C22H31N2O5P/c1-5-15-28-30(27,29-16-6-2)22(19-9-13-21(14-10-19)24(25)26)23-20-11-7-18(8-12-20)17(3)4/h7-14,17,22-23H,5-6,15-16H2,1-4H3
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
17415143#50868

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.493; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17415096