Molecule card · MolClass #43286

4254829

4254829: 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: 4254829Mitochondrial Fusion · compound_name
MolClass ID: 43286
InChIKey: TVZFHNDKSXIWDI-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)N2C(=O)C3CC=C(CC3(C2(=O)))Cl
Standard InChI: InChI=1S/C15H14ClNO3/c1-20-11-4-2-3-10(8-11)17-14(18)12-6-5-9(16)7-13(12)15(17)19/h2-5,8,12-13H,6-7H2,1H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3CC=CCC3[CH]2

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.

22411962#31358
7977105#32117
14724631#46026
14724628#47963

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 291.73 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.346; 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 · 4254829