Molecule card · MolClass #49923

22412575

22412575: 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: 22412575Mitochondrial Fusion · compound_name
MolClass ID: 49923
InChIKey: IIMCIONEANYPFY-UHFFFAOYSA-N
Canonical SMILES: CC(C)c1ccc(cc1)c4c(C)sc(NC(=O)C3C2CCC(C2(=C(C)C))C3(C(=O)O))c4(C(N)=O)
Standard InChI: InChI=1S/C27H32N2O4S/c1-12(2)15-6-8-16(9-7-15)20-14(5)34-26(23(20)24(28)30)29-25(31)21-17-10-11-18(19(17)13(3)4)22(21)27(32)33/h6-9,12,17-18,21-22H,10-11H2,1-5H3,(H2,28,30)(H,29,31)(H,32,33)
Stored Murcko scaffold: s1cc(cc1N[CH]C2CC3[CH]C2CC3)-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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 480.621 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.083; 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 · 22412575