Molecule card · MolClass #42409

14728777

14728777: 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: 14728777Mitochondrial Fusion · compound_name
MolClass ID: 42409
InChIKey: MXHKTAOKCHACNI-BZSNNMDCSA-N
Canonical SMILES: NCCCCC1NC(=O)c2cc(cc(F)c2(NCCCCC(NC(=O)C(CCC(N)=O)NC1(=O))C(N)=O))[N+](=O)[O-]
Standard InChI: InChI=1S/C24H35FN8O7/c25-15-12-13(33(39)40)11-14-20(15)29-10-4-2-5-16(21(28)35)30-24(38)18(7-8-19(27)34)32-23(37)17(31-22(14)36)6-1-3-9-26/h11-12,16-18,29H,1-10,26H2,(H2,27,34)(H2,28,35)(H,30,38)(H,31,36)(H,32,37)/t16-,17-,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
14728832#40955
14728845#41694
14728849#43246
14728930#43258

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 254.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 566.583 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.377; 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 · 14728777