Structure of molecule 27592

Molecule card · MolClass #27592

17504980

17504980: 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
17504980Antifungal Pump Inhibitors · compound_name
17504980Mitochondrial Fusion · compound_name
MolClass ID
27592
InChIKey
CEVMYQYFWPWJJF-CHHVJCJISA-N
Canonical SMILES
Cc1ccc(cc1c3ccc(C=Nn2nnnc2(N))o3)[N+](=O)[O-]
Standard InChI
InChI=1S/C13H11N7O3/c1-8-2-3-9(20(21)22)6-11(8)12-5-4-10(23-12)7-15-19-13(14)16-17-18-19/h2-7H,1H3,(H2,14,16,18)/b15-7-
Stored Murcko scaffold
n1ncn(n1)N=Cc2oc(cc2)-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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
138.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
313.272 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.382
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 · 17504980

  • Mitochondrial Fusion

    Dataset #19 · 17504980