Molecule card · MolClass #41690

7967425

7967425: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 7967425Mitochondrial Fusion · compound_name
MolClass ID: 41690
InChIKey: VKPUKGJWNRBANT-UHFFFAOYSA-N
Canonical SMILES: CC=3Nc1nc(nn1C(c2ccccn2)C=3(C(N)=O))c4ccccc4Cl
Standard InChI: InChI=1S/C18H15ClN6O/c1-10-14(16(20)26)15(13-8-4-5-9-21-13)25-18(22-10)23-17(24-25)11-6-2-3-7-12(11)19/h2-9,15H,1H3,(H2,20,26)(H,22,23,24)
Stored Murcko scaffold: n1ccccc1C2C=CNc3nc(nn32)-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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 98.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.805 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.172; 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 · 7967425