Molecule card · MolClass #40187

24813708

24813708: 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: 24813708Mitochondrial Fusion · compound_name
MolClass ID: 40187
InChIKey: AXXOLRFAFUDQGV-UHFFFAOYSA-N
Canonical SMILES: Cc2nc3c4ccccc4(nc(NNC(=O)CCC(=O)NC1CCCC1)n3(n2))
Standard InChI: InChI=1S/C19H23N7O2/c1-12-20-18-14-8-4-5-9-15(14)22-19(26(18)25-12)24-23-17(28)11-10-16(27)21-13-6-2-3-7-13/h4-5,8-9,13H,2-3,6-7,10-11H2,1H3,(H,21,27)(H,22,24)(H,23,28)
Stored Murcko scaffold: n1cnn2c(nc3ccccc3c12)NN[CH]CC[CH]NC4CCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 113.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.364; 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 · 24813708