Molecule card · MolClass #39651

14742661

14742661: 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: 14742661Mitochondrial Fusion · compound_name
MolClass ID: 39651
InChIKey: PCOQEQSJMJJEIL-AQDYNUDPSA-N
Canonical SMILES: CCCCc1ccc(cc1)N4C(=O)C5C(CC(N)=O)NC3(C(=O)Nc2ccc(F)cc23)C5(C4(=O))
Standard InChI: InChI=1S/C25H25FN4O4/c1-2-3-4-13-5-8-15(9-6-13)30-22(32)20-18(12-19(27)31)29-25(21(20)23(30)33)16-11-14(26)7-10-17(16)28-24(25)34/h5-11,18,20-21,29H,2-4,12H2,1H3,(H2,27,31)(H,28,34)/t18?,20-,21+,25?/m1/s1
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3CNC4([CH]Nc5ccccc54)C3[CH]2

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.

24841103#30601
865460#32714
865264#37612
865623#37985

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.171; 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 · 14742661