Molecule card · MolClass #41800

24812070

24812070: 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: 24812070Mitochondrial Fusion · compound_name
MolClass ID: 41800
InChIKey: LJUAQGRPCBYPRT-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)N3C(NC2c4cc(ccc4(OC3(C)(C2(C(=O)N(C)C))))Cl)=S
Standard InChI: InChI=1S/C21H22ClN3O2S/c1-12-6-5-7-14(10-12)25-20(28)23-18-15-11-13(22)8-9-16(15)27-21(25,2)17(18)19(26)24(3)4/h5-11,17-18H,1-4H3,(H,23,28)
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
24812423#41805
4246111#42998
24789247#43077
24789248#43078
24812099#43145
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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 415.938 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.103; 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 · 24812070