Molecule card · MolClass #46359

4246620

4246620: 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: 4246620Mitochondrial Fusion · compound_name
MolClass ID: 46359
InChIKey: WXNWDFRPQUQBHT-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(CCNC(=O)C1CCN(CC1)C3=NN2C(=O)C=C(C)N=C2S3)cc4(OC)
Standard InChI: InChI=1S/C22H27N5O4S/c1-14-12-19(28)27-21(24-14)32-22(25-27)26-10-7-16(8-11-26)20(29)23-9-6-15-4-5-17(30-2)18(13-15)31-3/h4-5,12-13,16H,6-11H2,1-3H3,(H,23,29)
Stored Murcko scaffold: N=1C=C[CH]N2N=C(SC12)N3CCC([CH]NCCc4ccccc4)CC3

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.

4244985#44692
4241729#48626

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.548 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.071; 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 · 4246620