Structure of molecule 28752

Molecule card · MolClass #28752

14732645

14732645: 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
14732645Antifungal Pump Inhibitors · compound_name
14732645Mitochondrial Fusion · compound_name
MolClass ID
28752
InChIKey
IDJAKSPDYNCANX-UHFFFAOYSA-N
Canonical SMILES
Cc1ccccc1n3ncc2c3(cc(cc2[N+](=O)[O-])[N+](=O)[O-])
Standard InChI
InChI=1S/C14H10N4O4/c1-9-4-2-3-5-12(9)16-13-6-10(17(19)20)7-14(18(21)22)11(13)8-15-16/h2-8H,1H3
Stored Murcko scaffold
n1cc2ccccc2n1-c3ccccc3

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
1
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
104.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
298.254 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.529
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 · 14732645

  • Mitochondrial Fusion

    Dataset #19 · 14732645