Molecule card · MolClass #45671

862887

862887: 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: 862887Mitochondrial Fusion · compound_name
MolClass ID: 45671
InChIKey: VIVCAVMKYXPBHO-UHFFFAOYSA-N
Canonical SMILES: CN(C)CCSc2nc(N)c3c1CCN(C)Cc1sc3(n2)
Standard InChI: InChI=1S/C14H21N5S2/c1-18(2)6-7-20-14-16-12(15)11-9-4-5-19(3)8-10(9)21-13(11)17-14/h4-8H2,1-3H3,(H2,15,16,17)
Stored Murcko scaffold: n1cnc2sc3c(c2c1)CCNC3

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.

1946286#14794
49680809#26636
49647496#27239
862566#39520

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 323.483 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.496; 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 · 862887