Molecule card · MolClass #43236

17406998

17406998: 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: 17406998Mitochondrial Fusion · compound_name
MolClass ID: 43236
InChIKey: VWPKVRXVQKEOGN-FPJOZNCGSA-N
Canonical SMILES: CCC=CC(=O)N4CC1(CC(=NO1)c2cccc(c2)NC(=O)c3ccccc3)(CC4(C(N)=O))
Standard InChI: InChI=1S/C25H26N4O4/c1-2-3-12-22(30)29-16-25(15-21(29)23(26)31)14-20(28-33-25)18-10-7-11-19(13-18)27-24(32)17-8-5-4-6-9-17/h3-13,21H,2,14-16H2,1H3,(H2,26,31)(H,27,32)/b12-3+/t21-,25?/m1/s1
Stored Murcko scaffold: N=1OC2(C[N]CC2)CC1c3cccc(c3)N[CH]c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 114.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 446.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.186; 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 · 17406998