Molecule card · MolClass #40955

14728832

14728832: 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: 14728832Mitochondrial Fusion · compound_name
MolClass ID: 40955
InChIKey: QTVQNMSXDMDHNI-SLBDDTMCSA-N
Canonical SMILES: CCC(C)C1NC(=O)c2cc(cc(F)c2(NCCCCC(NC(=O)C(CC(N)=O)NC1(=O))C(N)=O))[N+](=O)[O-]
Standard InChI: InChI=1S/C23H32FN7O7/c1-3-11(2)18-23(36)29-16(10-17(25)32)22(35)28-15(20(26)33)6-4-5-7-27-19-13(21(34)30-18)8-12(31(37)38)9-14(19)24/h8-9,11,15-16,18,27H,3-7,10H2,1-2H3,(H2,25,32)(H2,26,33)(H,28,35)(H,29,36)(H,30,34)/t11-,15-,16-,18-/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
14728953#39358
14728705#39888
14728637#40737
14728845#41694
14728777#42409
14728849#43246
14728930#43258

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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 228.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 537.542 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.043; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14728832