Molecule card · MolClass #41215

14728931

14728931: 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: 14728931Mitochondrial Fusion · compound_name
MolClass ID: 41215
InChIKey: WWYDVLSEJAUUIF-RYUDHWBXSA-N
Canonical SMILES: NC(=O)C2CCCNc1c(cc(cc1I)[N+](=O)[O-])C(=O)NC(CO)C(=O)NCC(=O)N2
Standard InChI: InChI=1S/C17H21IN6O7/c18-10-5-8(24(30)31)4-9-14(10)20-3-1-2-11(15(19)27)22-13(26)6-21-17(29)12(7-25)23-16(9)28/h4-5,11-12,20,25H,1-3,6-7H2,(H2,19,27)(H,21,29)(H,22,26)(H,23,28)/t11-,12-/m0/s1
Stored Murcko scaffold: c1ccc2NCCCCN[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.

14728908#31942
14728847#38555
14728922#39311
14728806#40296
14728774#40954
14728921#43365
14728961#44757

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 205.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 548.29 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.75; 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 · 14728931