Molecule card · MolClass #40842

4261997

4261997: 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: 4261997Mitochondrial Fusion · compound_name
MolClass ID: 40842
InChIKey: YSDOEPZSVXKKRS-UHFFFAOYSA-N
Canonical SMILES: CC2=CC(c1ccccc1)n3nc(nc3(N2))N4C(=O)c5ccccc5(C4(=O))
Standard InChI: InChI=1S/C20H15N5O2/c1-12-11-16(13-7-3-2-4-8-13)25-19(21-12)22-20(23-25)24-17(26)14-9-5-6-10-15(14)18(24)27/h2-11,16H,1H3,(H,21,22,23)
Stored Murcko scaffold: n1c(nn2c1NC=CC2c3ccccc3)-n4cc5ccccc5c4

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.366 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.669; 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 · 4261997