Molecule card · MolClass #39017

4250658

4250658: 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: 4250658Mitochondrial Fusion · compound_name
MolClass ID: 39017
InChIKey: FFDWDASEQLUTRC-UHFFFAOYSA-N
Canonical SMILES: O=C(O)c1cccc(c1)NC(=O)C24(CC3CC(C2)CC(C3)(C4)n5cnc(n5)Cl)
Standard InChI: InChI=1S/C20H21ClN4O3/c21-18-22-11-25(24-18)20-8-12-4-13(9-20)7-19(6-12,10-20)17(28)23-15-3-1-2-14(5-15)16(26)27/h1-3,5,11-13H,4,6-10H2,(H,23,28)(H,26,27)
Stored Murcko scaffold: n1cnn(c1)C23CC4CC(CC([CH]Nc5ccccc5)(C4)C2)C3

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.

17408536#37745
22413467#38006
17387706#38253
17387930#40138
17387221#40210
17387353#40962
17386187#40979
17387863#40983
24781387#40991
22414418#45098

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.859 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.069; 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 · 4250658