Molecule card · MolClass #46841

864194

864194: 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: 864194Mitochondrial Fusion · compound_name
MolClass ID: 46841
InChIKey: PFKSXQGOWYXOQW-UHFFFAOYSA-N
Canonical SMILES: OCCCN3C(=O)C=1Oc4ccccc4(C(=O)C=1C3(c2cccc(F)c2))
Standard InChI: InChI=1S/C20H16FNO4/c21-13-6-3-5-12(11-13)17-16-18(24)14-7-1-2-8-15(14)26-19(16)20(25)22(17)9-4-10-23/h1-3,5-8,11,17,23H,4,9-10H2
Stored Murcko scaffold: [N]1[CH]C=2Oc3ccccc3[CH]C2C1c4ccccc4

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.

665710#10824
864761#39390
864854#43451
864301#44035
7965894#44818
7968467#46935
862463#48305

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 353.344 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.267; 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 · 864194