Molecule card · MolClass #39796

24808880

24808880: 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: 24808880Mitochondrial Fusion · compound_name
MolClass ID: 39796
InChIKey: OWWUNWWEYSRQAA-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C2C(C)CC=3NC(=O)CC(c1ccc(F)cc1)C=3(C2(=O))
Standard InChI: InChI=1S/C18H18FNO4/c1-9-7-13-16(17(22)15(9)18(23)24-2)12(8-14(21)20-13)10-3-5-11(19)6-4-10/h3-6,9,12,15H,7-8H2,1-2H3,(H,20,21)
Stored Murcko scaffold: c1ccc(cc1)C2C=3[CH]CCCC3N[CH]C2

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.

1987092#18097
4247234#26394
4247625#31170
4242166#31971
4246167#38519
4247816#38948
4247748#39331
4241348#39873
4241268#40257
4250172#41138
4250280#41178
4243754#42265
4249250#42524
4240593#42530
4242975#43486
4245418#44362
4247667#45777
4248555#47649

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.339 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.114; 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 · 24808880