Molecule card · MolClass #37745

17408536

17408536: 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: 17408536Mitochondrial Fusion · compound_name
MolClass ID: 37745
InChIKey: POLUWGNLEJLPFT-UHFFFAOYSA-N
Canonical SMILES: Cc5ccc(F)cc5(NC(=O)C13(CC2CC(C1)CC(C2)(C3)n4cnc(n4)[N+](=O)[O-]))
Standard InChI: InChI=1S/C20H22FN5O3/c1-12-2-3-15(21)5-16(12)23-17(27)19-6-13-4-14(7-19)9-20(8-13,10-19)25-11-22-18(24-25)26(28)29/h2-3,5,11,13-14H,4,6-10H2,1H3,(H,23,27)
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.

22413467#38006
17387706#38253
4250658#39017
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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.42 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.27; 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 · 17408536