Structure of molecule 28639

Molecule card · MolClass #28639

863632

863632: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
863632Antifungal Pump Inhibitors · compound_name
863632Mitochondrial Fusion · compound_name
MolClass ID
28639
InChIKey
PQZTVFIXBVMBJM-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)c2c4C(=O)N(C)C(=O)N(C)c4(cn2N3CCOCC3)
Standard InChI
InChI=1S/C19H22N4O3/c1-13-4-6-14(7-5-13)17-16-15(20(2)19(25)21(3)18(16)24)12-23(17)22-8-10-26-11-9-22/h4-7,12H,8-11H2,1-3H3
Stored Murcko scaffold
n1cnc2cn(c(-c3ccccc3)c2c1)N4CCOCC4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
58.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
354.404 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.096
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.

  • Antifungal Pump Inhibitors

    Dataset #18 · 863632

  • Mitochondrial Fusion

    Dataset #19 · 863632