Molecule card · MolClass #44102

24799485

24799485: 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: 24799485Mitochondrial Fusion · compound_name
MolClass ID: 44102
InChIKey: NPGDMQZMFMHFIX-LUCUAQJZSA-N
Canonical SMILES: Cn4cc(CN3CC1CC2CC(C1)CC3(C2))c(n4)c5ccc6OCCOc6(c5)
Standard InChI: InChI=1S/C23H29N3O2/c1-25-13-19(14-26-12-17-7-15-6-16(8-17)10-20(26)9-15)23(24-25)18-2-3-21-22(11-18)28-5-4-27-21/h2-3,11,13,15-17,20H,4-10,12,14H2,1H3/t15-,16+,17+,20-
Stored Murcko scaffold: n1[nH]cc(c1-c2ccc3OCCOc3c2)CN4CC5CC6CC4CC(C5)C6

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 39.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.617; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24799485