Molecule card · MolClass #37985

865623

865623: 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: 865623Mitochondrial Fusion · compound_name
MolClass ID: 37985
InChIKey: PUDUORUICYAHQW-ACWWSVHNSA-N
Canonical SMILES: NC(=O)CC3NC2(C(=O)Nc1ccccc12)C4C(=O)N(C(=O)C34)c5cc(ccc5Cl)C(F)(F)F
Standard InChI: InChI=1S/C22H16ClF3N4O4/c23-11-6-5-9(22(24,25)26)7-14(11)30-18(32)16-13(8-15(27)31)29-21(17(16)19(30)33)10-3-1-2-4-12(10)28-20(21)34/h1-7,13,16-17,29H,8H2,(H2,27,31)(H,28,34)/t13-,16+,17-,21-/m0/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
14742661#39651

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.836 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.518; 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 · 865623