Molecule card · MolClass #39358

14728953

14728953: 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: 14728953Mitochondrial Fusion · compound_name
MolClass ID: 39358
InChIKey: MQYHQKZJYSYJNN-KKUMJFAQSA-N
Canonical SMILES: NC(=O)C2CCCCNc1c(cc(cc1I)[N+](=O)[O-])C(=O)NC(CCC(=O)O)C(=O)NC(CO)C(=O)N2
Standard InChI: InChI=1S/C21H27IN6O9/c22-12-8-10(28(36)37)7-11-17(12)24-6-2-1-3-13(18(23)32)25-21(35)15(9-29)27-20(34)14(26-19(11)33)4-5-16(30)31/h7-8,13-15,24,29H,1-6,9H2,(H2,23,32)(H,25,35)(H,26,33)(H,27,34)(H,30,31)/t13-,14-,15-/m0/s1
Stored Murcko scaffold: c1ccc2NCCCCCN[CH]CN[CH]CN[CH]c2c1

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.

14728810#38143
14728705#39888
14728637#40737
14728832#40955
14728845#41694
14728777#42409
14728849#43246
14728930#43258

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 243.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 634.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.109; 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 · 14728953