Molecule card · MolClass #50412

17513961

17513961: 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: 17513961Mitochondrial Fusion · compound_name
MolClass ID: 50412
InChIKey: FJFRNNAMVQHDJS-UHFFFAOYSA-N
Canonical SMILES: CC1CCCN(C1)c2nc(nc(N)c2[N+](=O)[O-])Nc3ccc(C)c(C)c3
Standard InChI: InChI=1S/C18H24N6O2/c1-11-5-4-8-23(10-11)17-15(24(25)26)16(19)21-18(22-17)20-14-7-6-12(2)13(3)9-14/h6-7,9,11H,4-5,8,10H2,1-3H3,(H3,19,20,21,22)
Stored Murcko scaffold: n1ccc(nc1Nc2ccccc2)N3CCCCC3

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.

17513049#50420
17513262#50421
17504964#50681

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 356.423 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.422; 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 · 17513961