Molecule card · MolClass #48511

17510497

17510497: 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: 17510497Mitochondrial Fusion · compound_name
MolClass ID: 48511
InChIKey: MZGTTXPXJJBPAC-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)NC(=O)CC24(CC3CC(C2)CC(C3)(C4)n5nnc(C)n5)
Standard InChI: InChI=1S/C21H27N5O/c1-14-4-3-5-18(6-14)22-19(27)12-20-8-16-7-17(9-20)11-21(10-16,13-20)26-24-15(2)23-25-26/h3-6,16-17H,7-13H2,1-2H3,(H,22,27)
Stored Murcko scaffold: n1nn(nc1)C23CC4CC(C2)CC(C[CH]Nc5ccccc5)(C4)C3

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.

17510144#46618
24812621#48592

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 365.473 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.747; 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 · 17510497