Molecule card · MolClass #40991

24781387

24781387: 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: 24781387Mitochondrial Fusion · compound_name
MolClass ID: 40991
InChIKey: OHIGHSCMAQWNBZ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Nc1ccc(cc1)NC(=O)C24(CC3CC(C2)CC(C3)(C4)n5cnc(n5)Br)
Standard InChI: InChI=1S/C21H24BrN5O2/c1-13(28)24-16-2-4-17(5-3-16)25-18(29)20-7-14-6-15(8-20)10-21(9-14,11-20)27-12-23-19(22)26-27/h2-5,12,14-15H,6-11H2,1H3,(H,24,28)(H,25,29)
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
4250658#39017
17387930#40138
17387221#40210
17387353#40962
17386187#40979
17387863#40983
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.352 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.884; 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 · 24781387