Molecule card · MolClass #38142

14728837

14728837: 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: 14728837Mitochondrial Fusion · compound_name
MolClass ID: 38142
InChIKey: WATOQANHJKNNSP-KBPBESRZSA-N
Canonical SMILES: NCCCCC2NC(=O)c1cc(cc(c1SCC(NC(=O)CNC2(=O))C(=O)NCC(N)=O)I)[N+](=O)[O-]
Standard InChI: InChI=1S/C20H26IN7O7S/c21-12-6-10(28(34)35)5-11-17(12)36-9-14(20(33)24-7-15(23)29)26-16(30)8-25-19(32)13(27-18(11)31)3-1-2-4-22/h5-6,13-14H,1-4,7-9,22H2,(H2,23,29)(H,24,33)(H,25,32)(H,26,30)(H,27,31)/t13-,14-/m0/s1
Stored Murcko scaffold: S1c2ccccc2[CH]NC[CH]NC[CH]NCC1

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 253.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 635.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.386; 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 · 14728837