Molecule card · MolClass #52063

4261364

4261364: 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: 4261364Mitochondrial Fusion · compound_name
MolClass ID: 52063
InChIKey: CAIYWSJGKRKTDN-UHFFFAOYSA-N
Canonical SMILES: CCCCN(CCCC)CCNC(=O)Cc2nc1c(C(=O)NC(=O)N1(C))n2(C)
Standard InChI: InChI=1S/C19H32N6O3/c1-5-7-10-25(11-8-6-2)12-9-20-15(26)13-14-21-17-16(23(14)3)18(27)22-19(28)24(17)4/h5-13H2,1-4H3,(H,20,26)(H,22,27,28)
Stored Murcko scaffold: [N]1[CH]N[CH]c2[nH]cnc12

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.

LOPAC 00013#837
LOPAC 00005#1105
1676#9740
855784#25924
863478#33083
24813083#39597
845809#42497
849575#43514
848572#45655
847404#45751

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 99.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.485; 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 · 4261364