Molecule card · MolClass #43077

24789247

24789247: 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: 24789247Mitochondrial Fusion · compound_name
MolClass ID: 43077
InChIKey: SOFOHNSSJHEKBZ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N3C(NC2c4ccccc4(OC3(C)(C2(C(=O)N(C)C))))=S
Standard InChI: InChI=1S/C21H23N3O2S/c1-13-9-11-14(12-10-13)24-20(27)22-18-15-7-5-6-8-16(15)26-21(24,2)17(18)19(25)23(3)4/h5-12,17-18H,1-4H3,(H,22,27)
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
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: 381.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.481; 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 · 24789247