Molecule card · MolClass #40954

14728774

14728774: 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: 14728774Mitochondrial Fusion · compound_name
MolClass ID: 40954
InChIKey: NKTAZABAGXYMIA-MELADBBJSA-N
Canonical SMILES: NC(=O)CC1NC(=O)C(CCC(=O)O)NC(=O)c2cc(cc(c2(NCCCC(NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C21H26IN7O9/c22-11-7-9(29(37)38)6-10-17(11)25-5-1-2-12(18(24)33)26-21(36)14(8-15(23)30)28-20(35)13(27-19(10)34)3-4-16(31)32/h6-7,12-14,25H,1-5,8H2,(H2,23,30)(H2,24,33)(H,26,36)(H,27,34)(H,28,35)(H,31,32)/t12-,13-,14+/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
14728931#41215
14728921#43365
14728961#44757

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 265.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 647.378 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.157; 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 · 14728774