Structure of molecule 40061

Molecule card · MolClass #40061

22415650

22415650: 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
22415650Mitochondrial Fusion · compound_name
MolClass ID
40061
InChIKey
QBDQWIXYBQFSJH-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)N2C(O)=C(C)C(=O)N=C2SCC(=O)Nc3ccc5CCc4cccc3c45
Standard InChI
InChI=1S/C26H23N3O3S/c1-15-6-11-19(12-7-15)29-25(32)16(2)24(31)28-26(29)33-14-22(30)27-21-13-10-18-9-8-17-4-3-5-20(21)23(17)18/h3-7,10-13,32H,8-9,14H2,1-2H3,(H,27,30)
Stored Murcko scaffold
N=1[CH]C=CN(C1SC[CH]Nc2ccc3c4c2cccc4CC3)c5ccccc5

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.

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
107.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
457.546 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.724
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 · 22415650