Molecule card · MolClass #51197

17401900

17401900: 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: 17401900Mitochondrial Fusion · compound_name
MolClass ID: 51197
InChIKey: WRAFTAVDGKMKAB-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C2NC(C(C)C(=NO)C2(C))c3ccc(C)cc3
Standard InChI: InChI=1S/C21H26N2O/c1-13-5-9-17(10-6-13)20-15(3)19(23-24)16(4)21(22-20)18-11-7-14(2)8-12-18/h5-12,15-16,20-22,24H,1-4H3
Stored Murcko scaffold: c1ccc(cc1)C2NC(c3ccccc3)C[CH]C2

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.

14736748#51565
RJC 03603#81193
CC1C(=NO)CC(c2ccccc2)N(C)C1c1ccccc1#151838
CCCC1C(NC(CC1=NO)c1ccccc1)c1ccccc1#153489

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.445 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.578; 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 · 17401900