Molecule card · MolClass #46111

22411596

22411596: 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: 22411596Mitochondrial Fusion · compound_name
MolClass ID: 46111
InChIKey: LCRVEBXSEJXNAJ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C(=O)N4NC(c2ccc(F)cc2)C3C(=O)N(C(=O)C34)c5ccc(C)c(C)c5
Standard InChI: InChI=1S/C27H24FN3O3/c1-15-4-7-19(8-5-15)25(32)31-24-22(23(29-31)18-9-11-20(28)12-10-18)26(33)30(27(24)34)21-13-6-16(2)17(3)14-21/h4-14,22-24,29H,1-3H3
Stored Murcko scaffold: c1ccc(cc1)[CH]N2NC(c3ccccc3)C4[CH]N([CH]C24)c5ccccc5

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.

22411787#44782
22411785#47281

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.944; 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 · 22411596