Molecule card · MolClass #39764

858605

858605: 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: 858605Mitochondrial Fusion · compound_name
MolClass ID: 39764
InChIKey: VUDUHDYNPYLZGP-UHFFFAOYSA-N
Canonical SMILES: CN1CCc2c(C1)sc3ncn4nc(nc4(c23))c5ccccc5(O)
Standard InChI: InChI=1S/C17H15N5OS/c1-21-7-6-11-13(8-21)24-17-14(11)16-19-15(20-22(16)9-18-17)10-4-2-3-5-12(10)23/h2-5,9,23H,6-8H2,1H3
Stored Murcko scaffold: n1cn2nc(nc2c3c1sc4c3CCNC4)-c5ccccc5

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.

CC1(C)Cc2c(sc3N=Cn4nc(nc4c23)c2ccccc2O)C(C)(C)N1#153365

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 337.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.777; 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 · 858605