Structure of molecule 31111

Molecule card · MolClass #31111

17513235

17513235: 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
17513235Antifungal Pump Inhibitors · compound_name
17513235Mitochondrial Fusion · compound_name
MolClass ID
31111
InChIKey
IAQXBAMUJLBRJX-CAOOACKPSA-N
Canonical SMILES
COc2cccc(C=NNC(=O)C(C)n1nc(C)c(c1(C))[N+](=O)[O-])c2(O)
Standard InChI
InChI=1S/C16H19N5O5/c1-9-14(21(24)25)10(2)20(19-9)11(3)16(23)18-17-8-12-6-5-7-13(26-4)15(12)22/h5-8,11,22H,1-4H3,(H,18,23)/b17-8+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]Cn2nccc2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
131.88 Ų
CDK 2.12 · 2026-08-19
Molecular weight
361.353 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.737
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 · 17513235

  • Mitochondrial Fusion

    Dataset #19 · 17513235