Molecule card · MolClass #45501

853661

853661: 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: 853661Mitochondrial Fusion · compound_name
MolClass ID: 45501
InChIKey: VBBOGKBMHHVXSE-UHFFFAOYSA-N
Canonical SMILES: CC(C)OC(=O)CSc3nc1cccnc1n3(C2CCCCC2)
Standard InChI: InChI=1S/C17H23N3O2S/c1-12(2)22-15(21)11-23-17-19-14-9-6-10-18-16(14)20(17)13-7-4-3-5-8-13/h6,9-10,12-13H,3-5,7-8,11H2,1-2H3
Stored Murcko scaffold: n1cccc2ncn(c12)C3CCCCC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.998; 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 · 853661