Structure of molecule 28038

Molecule card · MolClass #28038

22407579

22407579: 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
22407579Antifungal Pump Inhibitors · compound_name
22407579Mitochondrial Fusion · compound_name
MolClass ID
28038
InChIKey
PBERWSCWYDTVLM-UHFFFAOYSA-N
Canonical SMILES
CCCCCn4c(N)c(c1nc2ccccc2(o1))c3C(=NN(C)C(=O)c34)[N+](=O)[O-]
Standard InChI
InChI=1S/C19H20N6O4/c1-3-4-7-10-24-15-13(17(25(27)28)22-23(2)19(15)26)14(16(24)20)18-21-11-8-5-6-9-12(11)29-18/h5-6,8-9H,3-4,7,10,20H2,1-2H3
Stored Murcko scaffold
n1ncc2c(c1)[nH]cc2-c3nc4ccccc4o3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
132.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
396.401 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.075
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 · 22407579

  • Mitochondrial Fusion

    Dataset #19 · 22407579