Molecule card · MolClass #44800

22407451

22407451: 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: 22407451Mitochondrial Fusion · compound_name
MolClass ID: 44800
InChIKey: GPGCEHQCOMUZII-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C4(C)(NC(=O)N(CC(=O)NC3=C(C)N(C)N(c2ccccc2)C3(=O))C4(=O))
Standard InChI: InChI=1S/C24H25N5O4/c1-15-10-12-17(13-11-15)24(3)22(32)28(23(33)26-24)14-19(30)25-20-16(2)27(4)29(21(20)31)18-8-6-5-7-9-18/h5-13H,14H2,1-4H3,(H,25,30)(H,26,33)
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C(=CN2)N[CH]CN3[CH]NC([CH]3)c4ccccc4

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.

22411065#41275
22408343#44442

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 102.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.57; 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 · 22407451