Molecule card · MolClass #40979

17386187

17386187: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 17386187Mitochondrial Fusion · compound_name
MolClass ID: 40979
InChIKey: GKFLKWJPGQSOPT-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)NC(=O)C24(CC3CC(C2)CC(C3)(C4)n5cnc(n5)Br)
Standard InChI: InChI=1S/C21H25BrN4O3/c1-28-15-3-4-17(29-2)16(6-15)24-18(27)20-7-13-5-14(8-20)10-21(9-13,11-20)26-12-23-19(22)25-26/h3-4,6,12-14H,5,7-11H2,1-2H3,(H,24,27)
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
4250658#39017
17387930#40138
17387221#40210
17387353#40962
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.46; 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 · 17386187