Molecule card · MolClass #43145

24812099

24812099: 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: 24812099Mitochondrial Fusion · compound_name
MolClass ID: 43145
InChIKey: VEBAWMVXUXDVKE-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N3C(NC2c4cc(ccc4(OC3(C)(C2(C(=O)N(C)C))))Cl)=S
Standard InChI: InChI=1S/C21H22ClN3O3S/c1-21-17(19(26)24(2)3)18(15-11-12(22)5-10-16(15)28-21)23-20(29)25(21)13-6-8-14(27-4)9-7-13/h5-11,17-18H,1-4H3,(H,23,29)
Stored Murcko scaffold: O1c2ccccc2C3N[CH]N(c4ccccc4)C1C3

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.

24789245#31779
24812362#40424
4243223#41641
24812070#41800
24812423#41805
4246111#42998
24789247#43077
24789248#43078
4244456#43269

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.937 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.581; 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 · 24812099