Molecule card · MolClass #36906

24831341

24831341: 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: 24831341Mitochondrial Fusion · compound_name
MolClass ID: 36906
InChIKey: QQQFPWACVXJTBZ-UHFFFAOYSA-N
Canonical SMILES: Cc4c(CCOC(=O)C23(CC1CC(CC(C1)C2)C3))sc[n+]4(CC#N)
Standard InChI: InChI=1S/C19H25N2O2S/c1-13-17(24-12-21(13)4-3-20)2-5-23-18(22)19-9-14-6-15(10-19)8-16(7-14)11-19/h12,14-16H,2,4-11H2,1H3/q+1
Stored Murcko scaffold: O([CH]C12CC3CC(CC(C3)C1)C2)CCc4sc[nH+]c4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.481 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.927; 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 · 24831341