Molecule card · MolClass #40515

14728955

14728955: 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: 14728955Mitochondrial Fusion · compound_name
MolClass ID: 40515
InChIKey: RAQILAQZYZZLLO-SPOWBLRKSA-N
Canonical SMILES: CCC(C)C1NC(=O)c2cc(cc(c2(NCCC(NC(=O)C(CCCN=C(N)N)NC1(=O))C(N)=O))I)[N+](=O)[O-]
Standard InChI: InChI=1S/C23H34IN9O6/c1-3-11(2)17-22(37)31-16(5-4-7-29-23(26)27)21(36)30-15(19(25)34)6-8-28-18-13(20(35)32-17)9-12(33(38)39)10-14(18)24/h9-11,15-17,28H,3-8H2,1-2H3,(H2,25,34)(H,30,36)(H,31,37)(H,32,35)(H4,26,27,29)/t11-,15-,16-,17-/m0/s1
Stored Murcko scaffold: c1ccc2NCCCN[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.

14728905#38701
14728938#39069
14728746#39765
14728877#39836
14728964#43229
14728805#47276

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 249.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 659.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.655; 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 · 14728955