Molecule card · MolClass #39750

24813948

24813948: 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: 24813948Mitochondrial Fusion · compound_name
MolClass ID: 39750
InChIKey: VNBUNTPXPXKBBE-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(cc3(NC(=O)Cc1noc2ccccc12))[N+](=O)[O-]
Standard InChI: InChI=1S/C16H13N3O5/c1-23-15-7-6-10(19(21)22)8-13(15)17-16(20)9-12-11-4-2-3-5-14(11)24-18-12/h2-8H,9H2,1H3,(H,17,20)
Stored Murcko scaffold: n1oc2ccccc2c1C[CH]Nc3ccccc3

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.

3043069#17152
14727706#43310
22404965#43829
22404961#44038

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 327.292 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.645; 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 · 24813948