Molecule card · MolClass #46327

17513373

17513373: 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: 17513373Mitochondrial Fusion · compound_name
MolClass ID: 46327
InChIKey: OVTYVAITORPHKQ-XSDIEEQYSA-N
Canonical SMILES: CC(=O)Oc1ccc(cc1)C(=O)C4C5C(=O)N(c2ccccc2)C(=O)C5(C3C=CC=NN34)
Standard InChI: InChI=1S/C24H19N3O5/c1-14(28)32-17-11-9-15(10-12-17)22(29)21-20-19(18-8-5-13-25-27(18)21)23(30)26(24(20)31)16-6-3-2-4-7-16/h2-13,18-21H,1H3/t18-,19-,20-,21+/m0/s1
Stored Murcko scaffold: N1=CC=CC2N1C([CH]c3ccccc3)C4[CH]N([CH]C24)c5ccccc5

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.

17513329#47592
17513321#48615

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.35 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.426 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.169; 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 · 17513373