Molecule card · MolClass #39759

865106

865106: 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: 865106Mitochondrial Fusion · compound_name
MolClass ID: 39759
InChIKey: QDQLXUHTSKNMPH-UHFFFAOYSA-N
Canonical SMILES: CN3C(=O)C=2C(CC(=O)Nc1ccccc1)C(=O)NC=2N(C)C3(=O)
Standard InChI: InChI=1S/C16H16N4O4/c1-19-13-12(15(23)20(2)16(19)24)10(14(22)18-13)8-11(21)17-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,17,21)(H,18,22)
Stored Murcko scaffold: n1cnc2N[CH]C(c2c1)C[CH]Nc3ccccc3

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.

24783380#40706
865329#41729

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.82 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.323 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.696; 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 · 865106