Molecule card · MolClass #40138

17387930

17387930: 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: 17387930Mitochondrial Fusion · compound_name
MolClass ID: 40138
InChIKey: HVDFIBVELPXFOP-UHFFFAOYSA-N
Canonical SMILES: COc5ccc(NC(=O)C13(CC2CC(C1)CC(C2)(C3)n4cnc(n4)Br))c(C)c5
Standard InChI: InChI=1S/C21H25BrN4O2/c1-13-5-16(28-2)3-4-17(13)24-18(27)20-7-14-6-15(8-20)10-21(9-14,11-20)26-12-23-19(22)25-26/h3-5,12,14-15H,6-11H2,1-2H3,(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
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: 69.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.771; 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 · 17387930