Molecule card · MolClass #40446

844310

844310: 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: 844310Mitochondrial Fusion · compound_name
MolClass ID: 40446
InChIKey: UKBRVJKWGPYFBD-UHFFFAOYSA-N
Canonical SMILES: C#CCNc3nc(CC)nc2c3(nnn2(Cc1ccccc1(F)))
Standard InChI: InChI=1S/C16H15FN6/c1-3-9-18-15-14-16(20-13(4-2)19-15)23(22-21-14)10-11-7-5-6-8-12(11)17/h1,5-8H,4,9-10H2,2H3,(H,18,19,20)
Stored Murcko scaffold: n1nn(c2ncncc12)Cc3ccccc3

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.

4246882#32633
4242346#39294
4247778#39326
4249724#40432
4246986#41461
843302#41837
848509#45021

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 68.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 310.33 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.52; 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 · 844310