Molecule card · MolClass #43259

14728703

14728703: 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: 14728703Mitochondrial Fusion · compound_name
MolClass ID: 43259
InChIKey: ROWHYWVQFDNDHP-TUFLPTIASA-N
Canonical SMILES: NC(=O)CCC2NC(=O)C(CO)NC(=O)c3cc(cc(c3(NCCC(NC(=O)C(Cc1ccc(O)cc1)NC2(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C28H33IN8O10/c29-17-11-14(37(46)47)10-16-23(17)32-8-7-18(24(31)41)33-27(44)20(9-13-1-3-15(39)4-2-13)35-26(43)19(5-6-22(30)40)34-28(45)21(12-38)36-25(16)42/h1-4,10-11,18-21,32,38-39H,5-9,12H2,(H2,30,40)(H2,31,41)(H,33,44)(H,34,45)(H,35,43)(H,36,42)/t18-,19-,20-,21-/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CC2[CH]NCCCNc3ccccc3[CH]NC[CH]NC[CH]N2

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 298.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 768.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.831; 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 · 14728703