Molecule card · MolClass #42595

17386740

17386740: 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: 17386740Mitochondrial Fusion · compound_name
MolClass ID: 42595
InChIKey: GNJUKVGDCUKDLF-UHFFFAOYSA-N
Canonical SMILES: Cn3c(CO)c(c1ccccc1)c2cc(ccc23)[N+](=O)[O-]
Standard InChI: InChI=1S/C16H14N2O3/c1-17-14-8-7-12(18(20)21)9-13(14)16(15(17)10-19)11-5-3-2-4-6-11/h2-9,19H,10H2,1H3
Stored Murcko scaffold: c1ccc(cc1)-c2c[nH]c3ccccc32

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.

Fluvastatin sodium salt#1825
93957-55-2#6405
93957-55-2#8172
3616839#12112
103293858#25321
49729322#32385
49678775#33834
[Na+].[O-]C(=O)CC(O)CC(O)C=Cc1n(C(C)C)c2ccccc2c1c1ccc(F)cc1#155028

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.428; 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 · 17386740