Molecule card · MolClass #43081

17511141

17511141: 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: 17511141Mitochondrial Fusion · compound_name
MolClass ID: 43081
InChIKey: RRINXGCMCMQGNU-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2nnn(CC(=O)NC(=O)Nc1ccc(F)cc1)c2(C(=O)OC)
Standard InChI: InChI=1S/C15H14FN5O6/c1-26-13(23)11-12(14(24)27-2)21(20-19-11)7-10(22)18-15(25)17-9-5-3-8(16)4-6-9/h3-6H,7H2,1-2H3,(H2,17,18,22,25)
Stored Murcko scaffold: n1nn(cc1)C[CH]N[CH]Nc2ccccc2

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.

17510767#41705
17510924#43801
17510880#43875
24813342#44729
24812774#46549

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.276; 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 · 17511141