Molecule card · MolClass #47333

24708147

24708147: 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: 24708147Mitochondrial Fusion · compound_name
MolClass ID: 47333
InChIKey: FEQFHDQLUFDKKT-FYYLOGMGSA-N
Canonical SMILES: O=C1OCCN1C(=O)C4C(c2ccc(F)cc2)C(=NN4(c3ccccc3))c5ccc(F)cc5
Standard InChI: InChI=1S/C25H19F2N3O3/c26-18-10-6-16(7-11-18)21-22(17-8-12-19(27)13-9-17)28-30(20-4-2-1-3-5-20)23(21)24(31)29-14-15-33-25(29)32/h1-13,21,23H,14-15H2/t21-,23-/m1/s1
Stored Murcko scaffold: N1=C(c2ccccc2)C(c3ccccc3)C([CH]N4[CH]OCC4)N1c5ccccc5

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.

87334304#34115
24708206#48601
24707990#48604
24707791#48612

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 62.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.434 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.836; 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 · 24708147