Molecule card · MolClass #39389

858314

858314: 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: 858314Mitochondrial Fusion · compound_name
MolClass ID: 39389
InChIKey: MCTHBRMCWCIAPK-UHFFFAOYSA-N
Canonical SMILES: CC(C)C1Cc5c(CO1)sc4c5(C(=O)N(c2ccccc2)c3nnc(C)n34)
Standard InChI: InChI=1S/C20H20N4O2S/c1-11(2)15-9-14-16(10-26-15)27-19-17(14)18(25)24(13-7-5-4-6-8-13)20-22-21-12(3)23(19)20/h4-8,11,15H,9-10H2,1-3H3
Stored Murcko scaffold: n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCOC4

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.

1946371#15719
856632#28648
7966718#43158

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.465 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.024; 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 · 858314