Molecule card · MolClass #43435

3716845

3716845: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 3716845Mitochondrial Fusion · compound_name
MolClass ID: 43435
InChIKey: CDJBCYOJDSIHIR-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)N3C(=O)C(N(CC(=O)O)c2cccc(C)c2)SC3(=O)
Standard InChI: InChI=1S/C19H18N2O4S/c1-12-6-8-14(9-7-12)21-17(24)18(26-19(21)25)20(11-16(22)23)15-5-3-4-13(2)10-15/h3-10,18H,11H2,1-2H3,(H,22,23)
Stored Murcko scaffold: S1[CH]N([CH]C1Nc2ccccc2)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.

24801725#43519
7966639#43883
852150#44320
7964648#47353

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 370.424 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.057; 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 · 3716845