Molecule card · MolClass #40296

14728806

14728806: 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: 14728806Mitochondrial Fusion · compound_name
MolClass ID: 40296
InChIKey: CKGSMIUAWRWTEZ-HERUPUMHSA-N
Canonical SMILES: CC1NC(=O)C(CCC(=O)O)NC(=O)c2cc(cc(F)c2(NCCCC(NC1(=O))C(N)=O))[N+](=O)[O-]
Standard InChI: InChI=1S/C20H25FN6O8/c1-9-18(31)25-13(17(22)30)3-2-6-23-16-11(7-10(27(34)35)8-12(16)21)19(32)26-14(20(33)24-9)4-5-15(28)29/h7-9,13-14,23H,2-6H2,1H3,(H2,22,30)(H,24,33)(H,25,31)(H,26,32)(H,28,29)/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
14728922#39311
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: 222.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 496.447 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.118; 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 · 14728806