Structure of molecule 39835

Molecule card · MolClass #39835

3712063

3712063: 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
3712063Mitochondrial Fusion · compound_name
MolClass ID
39835
InChIKey
CPICVJGACVCASP-UHFFFAOYSA-N
Canonical SMILES
CC(=O)N5C(=O)C3(C(C#N)=C(N)Oc2c3(c(C)nn2(c1ccccc1)))(c4ccccc45)
Standard InChI
InChI=1S/C23H17N5O3/c1-13-19-21(28(26-13)15-8-4-3-5-9-15)31-20(25)17(12-24)23(19)16-10-6-7-11-18(16)27(14(2)29)22(23)30/h3-11H,25H2,1-2H3
Stored Murcko scaffold
[N]1[CH]C2(C=COc3c2cnn3-c4ccccc4)c5ccccc15

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
114.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
411.414 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.091
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 · 3712063