Molecule card · MolClass #38923

24708178

24708178: 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: 24708178Mitochondrial Fusion · compound_name
MolClass ID: 38923
InChIKey: HRHLTMHTACCTST-VXKWHMMOSA-N
Canonical SMILES: CC(C)CC(C(=O)O)n1cc(nn1)c2cc(cc(c2)C(=O)N3CCNCC3)c4cn(nn4)C(CCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C26H32N8O7/c1-15(2)9-22(26(40)41)34-14-20(29-31-34)17-10-16(11-18(12-17)24(37)32-7-5-27-6-8-32)19-13-33(30-28-19)21(25(38)39)3-4-23(35)36/h10-15,21-22,27H,3-9H2,1-2H3,(H,35,36)(H,38,39)(H,40,41)/t21-,22-/m0/s1
Stored Murcko scaffold: n1nc(c[nH]1)-c2cc(cc(c2)-c3nn[nH]c3)[CH]N4CCNCC4

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: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 205.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.481; 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 · 24708178