Molecule card · MolClass #50226

22402480

22402480: 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: 22402480Mitochondrial Fusion · compound_name
MolClass ID: 50226
InChIKey: ISTYUYUNBPSMOU-BUOZRGFLSA-N
Canonical SMILES: CCN3CC(=Cc1cccc(c1)[N+](=O)[O-])C(=O)C(=Cc2cccc(c2)[N+](=O)[O-])C3
Standard InChI: InChI=1S/C21H19N3O5/c1-2-22-13-17(9-15-5-3-7-19(11-15)23(26)27)21(25)18(14-22)10-16-6-4-8-20(12-16)24(28)29/h3-12H,2,13-14H2,1H3/b17-9-,18-10+
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]C(=Cc3ccccc3)CNC2

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.

17511085#50528
S 07776#81254
S 07872#81255
CN1CC(=Cc2ccccc2Cl)C(=O)C(=Cc2ccccc2Cl)C1.Cl#151858
CN1CC(=Cc2ccccc2)C(=O)C(=Cc2ccccc2)C1.Cl#151859
CN1CC(=Cc2ccccc2Cl)C(=O)C(C1)=Cc1ccccc1Cl#154448

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.676; 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 · 22402480