Molecule card · MolClass #48157

17407417

17407417: 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: 17407417Mitochondrial Fusion · compound_name
MolClass ID: 48157
InChIKey: HDXFUOZHNREKOS-UHFFFAOYSA-N
Canonical SMILES: O=C(NCc1ccc(cc1)C(F)(F)F)C35(CN(Cc2ccccc2)CC5(C(=NO3)c4cccc(c4)[N+](=O)[O-]))
Standard InChI: InChI=1S/C27H23F3N4O4/c28-27(29,30)21-11-9-18(10-12-21)14-31-25(35)26-17-33(15-19-5-2-1-3-6-19)16-23(26)24(32-38-26)20-7-4-8-22(13-20)34(36)37/h1-13,23H,14-17H2,(H,31,35)
Stored Murcko scaffold: N=1OC2([CH]NCc3ccccc3)CN(Cc4ccccc4)CC2C1c5ccccc5

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.

17410087#43876
17407409#47284
17407412#47652
17407380#48390

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 524.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.069; 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 · 17407417