Molecule card · MolClass #46300

4249733

4249733: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 4249733Mitochondrial Fusion · compound_name
MolClass ID: 46300
InChIKey: FKFACKNBGDFEOK-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c2c(N)onc2(c1ccc(F)cc1)
Standard InChI: InChI=1S/C11H9FN2O3/c1-16-11(15)8-9(14-17-10(8)13)6-2-4-7(12)5-3-6/h2-5H,13H2,1H3
Stored Murcko scaffold: n1occc1-c2ccccc2

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.

1953726#18027
24817426#32631
26659446#32783
22404704#34911
4241238#41982
24817421#43838
14738006#46274
24821709#47320
17406615#51154
CD 05753#80386
RF 00040#80595
CCN(CC)CCNC(=O)c1c(C)onc1c1c(Cl)cccc1Cl#154394
Cc1onc(c1C(=O)OCC(F)(F)F)c1c(Cl)cccc1Cl#154411

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 236.2 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.721; 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 · 4249733