Molecule card · MolClass #48041

17514086

17514086: 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: 17514086Mitochondrial Fusion · compound_name
MolClass ID: 48041
InChIKey: XNCWCKXJFYDVEP-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)n3c(nc2nc4ccccc4(nc23))c5cccc(c5)[N+](=O)[O-]
Standard InChI: InChI=1S/C22H15N5O2/c1-14-6-4-8-16(12-14)26-21(15-7-5-9-17(13-15)27(28)29)25-20-22(26)24-19-11-3-2-10-18(19)23-20/h2-13H,1H3
Stored Murcko scaffold: n1c2nc(-c3ccccc3)n(-c4ccccc4)c2nc5ccccc15

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.865; 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 · 17514086