Molecule card · MolClass #36606

863897

863897: 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: 863897Mitochondrial Fusion · compound_name
MolClass ID: 36606
InChIKey: MRGCNYPEWMKMDZ-UHFFFAOYSA-N
Canonical SMILES: Cc3cccc4nc2c(O)n(CCN1CCNCC1)cnc2c34
Standard InChI: InChI=1S/C17H21N5O/c1-12-3-2-4-13-14(12)15-16(20-13)17(23)22(11-19-15)10-9-21-7-5-18-6-8-21/h2-4,11,18,23H,5-10H2,1H3
Stored Murcko scaffold: n1cn(cc-2nc3ccccc3c12)CCN4CCNCC4

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.

857215#26549
863669#37102

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.21 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.382 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.807; 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 · 863897