Molecule card · MolClass #41049

14728904

14728904: 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: 14728904Mitochondrial Fusion · compound_name
MolClass ID: 41049
InChIKey: UFEUBMGMDIHOCU-UFYCRDLUSA-N
Canonical SMILES: NCCCCC3NC(=O)c1cc(cc(c1SCC(NC(=O)C(Cc2ccc(O)cc2)NC3(=O))C(N)=O)I)[N+](=O)[O-]
Standard InChI: InChI=1S/C25H29IN6O7S/c26-17-11-14(32(38)39)10-16-21(17)40-12-20(22(28)34)31-25(37)19(9-13-4-6-15(33)7-5-13)30-24(36)18(29-23(16)35)3-1-2-8-27/h4-7,10-11,18-20,33H,1-3,8-9,12,27H2,(H2,28,34)(H,29,35)(H,30,36)(H,31,37)/t18-,19-,20-/m0/s1
Stored Murcko scaffold: S1c2ccccc2[CH]NC[CH]NC([CH]NCC1)Cc3ccccc3

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: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 245.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 684.505 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.779; 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 · 14728904