Molecule card · MolClass #39311

14728922

14728922: 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: 14728922Mitochondrial Fusion · compound_name
MolClass ID: 39311
InChIKey: NGUSKVXCXVAUOD-HERUPUMHSA-N
Canonical SMILES: CC1NC(=O)C(CCC(N)=O)NC(=O)c2cc(cc(c2(NCCCC(NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C20H26IN7O7/c1-9-18(31)26-13(17(23)30)3-2-6-24-16-11(7-10(28(34)35)8-12(16)21)19(32)27-14(20(33)25-9)4-5-15(22)29/h7-9,13-14,24H,2-6H2,1H3,(H2,22,29)(H2,23,30)(H,25,33)(H,26,31)(H,27,32)/t9-,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
14728806#40296
14728774#40954
14728931#41215
14728921#43365
14728961#44757

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 228.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 603.368 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.297; 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 · 14728922