Molecule card · MolClass #39178

17512904

17512904: 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: 17512904Mitochondrial Fusion · compound_name
MolClass ID: 39178
InChIKey: FJXFMZQRQJNTQF-UHFFFAOYSA-N
Canonical SMILES: CC5CCCCN5(Cc2c(O)ccc1C(O)=C(C(=N)Oc12)c4nc3ccccc3s4)
Standard InChI: InChI=1S/C23H23N3O3S/c1-13-6-4-5-11-26(13)12-15-17(27)10-9-14-20(28)19(22(24)29-21(14)15)23-25-16-7-2-3-8-18(16)30-23/h2-3,7-10,13,24,27-28H,4-6,11-12H2,1H3
Stored Murcko scaffold: n1c(sc2ccccc12)C=3[CH]Oc4c(cccc4CN5CCCCC5)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.

1173746#17462
26664209#33387

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.514 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.168; 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 · 17512904