Molecule card · MolClass #36861

4241726

4241726: 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: 4241726Mitochondrial Fusion · compound_name
MolClass ID: 36861
InChIKey: FPPISHIWMSYMRV-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(NC2=NC(N)=NC1(CCCCC1)N2)c(C)c3
Standard InChI: InChI=1S/C16H23N5/c1-11-6-7-13(12(2)10-11)18-15-19-14(17)20-16(21-15)8-4-3-5-9-16/h6-7,10H,3-5,8-9H2,1-2H3,(H4,17,18,19,20,21)
Stored Murcko scaffold: N=1C=NC2(NC1Nc3ccccc3)CCCCC2

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.

7971960#36881
4262945#37814

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 285.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.9; 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 · 4241726