Molecule card · MolClass #49687

24787607

24787607: 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: 24787607Mitochondrial Fusion · compound_name
MolClass ID: 49687
InChIKey: FLXKCXSIGNTYBX-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)NC(=O)Nc2ccc(cc2)C(C)(C)C
Standard InChI: InChI=1S/C18H22N2O2/c1-18(2,3)13-8-10-14(11-9-13)19-17(21)20-15-6-5-7-16(12-15)22-4/h5-12H,1-4H3,(H2,19,20,21)
Stored Murcko scaffold: c1ccc(cc1)N[CH]Nc2ccccc2

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.

DIPHENYLUREA#2307
102-06-7#4176
125579-40-0#5655
101-20-2#5979
102-08-9#7122
892929#10624
24808973#34654
24796255#49517
24791959#49600
24788265#49682
22416812#49867
22411534#49929
22409535#50029
22406358#50094
22401126#50263
17506692#50639
17434046#50729
17434055#50735
17433671#50747
17433832#50782

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 298.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.214; 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 · 24787607