Molecule card · MolClass #36593

17512312

17512312: 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: 17512312Mitochondrial Fusion · compound_name
MolClass ID: 36593
InChIKey: ZDTPRCYKHRFIPY-MYMCGMNMSA-N
Canonical SMILES: CN1C(=O)C2C3CC(C2(C1(=O)))C4C(=NOC34)c5ccc(cc5)Cl
Standard InChI: InChI=1S/C17H15ClN2O3/c1-20-16(21)11-9-6-10(12(11)17(20)22)15-13(9)14(19-23-15)7-2-4-8(18)5-3-7/h2-5,9-13,15H,6H2,1H3/t9-,10+,11+,12-,13+,15+/m0/s1
Stored Murcko scaffold: [N]1[CH]C2C([CH]1)C3CC2C4ON=C(c5ccccc5)C43

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.

26665776#33344
17512184#36919

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 330.766 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.99; 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 · 17512312