Molecule card · MolClass #38030

3716470

3716470: 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: 3716470Mitochondrial Fusion · compound_name
MolClass ID: 38030
InChIKey: JTYFUNWYLQZNBQ-UHFFFAOYSA-N
Canonical SMILES: COCC(C)n3c(C)cc(C(=O)CN2C(=O)NC1(CCCCC1(C))C2(=O))c3(C)
Standard InChI: InChI=1S/C21H31N3O4/c1-13-8-6-7-9-21(13)19(26)23(20(27)22-21)11-18(25)17-10-14(2)24(16(17)4)15(3)12-28-5/h10,13,15H,6-9,11-12H2,1-5H3,(H,22,27)
Stored Murcko scaffold: c1cc(c[nH]1)[CH]CN2[CH]NC3([CH]2)CCCCC3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.253; 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 · 3716470