Molecule card · MolClass #46729

4250715

4250715: 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: 4250715Mitochondrial Fusion · compound_name
MolClass ID: 46729
InChIKey: QVHGNTPRWOGBOT-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)Cn3nnc2C(=O)N(C=Nc23)CC(=O)NCC4CCCO4
Standard InChI: InChI=1S/C19H22N6O3/c1-13-4-6-14(7-5-13)10-25-18-17(22-23-25)19(27)24(12-21-18)11-16(26)20-9-15-3-2-8-28-15/h4-7,12,15H,2-3,8-11H2,1H3,(H,20,26)
Stored Murcko scaffold: n1nn(c2N=CN([CH]c12)C[CH]NCC3OCCC3)Cc4ccccc4

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.

7969609#45128
4247728#46660
4245729#46668

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 101.71 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 382.417 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.976; 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 · 4250715