Molecule card · MolClass #40748

24786422

24786422: 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: 24786422Mitochondrial Fusion · compound_name
MolClass ID: 40748
InChIKey: DOVVRBPRUXRHKF-UHFFFAOYSA-N
Canonical SMILES: CC(C)N1CCC(CC1)N3CCN(Cc2cnc(nc2)SC)CC3(CCO)
Standard InChI: InChI=1S/C20H35N5OS/c1-16(2)24-7-4-18(5-8-24)25-10-9-23(15-19(25)6-11-26)14-17-12-21-20(27-3)22-13-17/h12-13,16,18-19,26H,4-11,14-15H2,1-3H3
Stored Murcko scaffold: n1cncc(c1)CN2CCN(CC2)C3CCNCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 81.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.592 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.919; 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 · 24786422