Molecule card · MolClass #42802

17387150

17387150: 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: 17387150Mitochondrial Fusion · compound_name
MolClass ID: 42802
InChIKey: VVBYKTPVKNNWLX-UHFFFAOYSA-N
Canonical SMILES: CC(NC(=O)Cn1nc(c(c1(C))Cl)[N+](=O)[O-])C3CC2CCC3(C2)
Standard InChI: InChI=1S/C15H21ClN4O3/c1-8(12-6-10-3-4-11(12)5-10)17-13(21)7-19-9(2)14(16)15(18-19)20(22)23/h8,10-12H,3-7H2,1-2H3,(H,17,21)
Stored Murcko scaffold: n1cccn1C[CH]NCC2CC3CCC2C3

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 340.806 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.811; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17387150