Molecule card · MolClass #39010

22412503

22412503: 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: 22412503Mitochondrial Fusion · compound_name
MolClass ID: 39010
InChIKey: COKVDHDTHNXNNV-UHFFFAOYSA-N
Canonical SMILES: Cc3ccccc3(Oc1cc(ncn1)N2N=CC(=C(C2(=O))Cl)Cl)
Standard InChI: InChI=1S/C15H10Cl2N4O2/c1-9-4-2-3-5-11(9)23-13-6-12(18-8-19-13)21-15(22)14(17)10(16)7-20-21/h2-8H,1H3
Stored Murcko scaffold: n1cnc(cc1Oc2ccccc2)N3N=CC=C[CH]3

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.

17386367#26199
17386854#38127

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.172 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.788; 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 · 22412503