Molecule card · MolClass #40408

14728970

14728970: 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: 14728970Mitochondrial Fusion · compound_name
MolClass ID: 40408
InChIKey: PGWGNDAQAFUIRP-WPOPZESYSA-N
Canonical SMILES: NC(=O)CCC1NC(=O)C3CCCN3(C(=O)c2cc(cc(c2(NCCCCC(NC1(=O))C(=O)NC(CC(=O)O)C(N)=O))I)[N+](=O)[O-])
Standard InChI: InChI=1S/C27H35IN8O10/c28-15-11-13(36(45)46)10-14-22(15)31-8-2-1-4-16(24(41)34-18(23(30)40)12-21(38)39)32-25(42)17(6-7-20(29)37)33-26(43)19-5-3-9-35(19)27(14)44/h10-11,16-19,31H,1-9,12H2,(H2,29,37)(H2,30,40)(H,32,42)(H,33,43)(H,34,41)(H,38,39)/t16-,17-,18?,19-/m0/s1
Stored Murcko scaffold: c1ccc2NCCCCCN[CH]CN[CH]C3N([CH]c2c1)CCC3

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: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 286.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 758.52 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.734; 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 · 14728970