Structure of molecule 27446

Molecule card · MolClass #27446

14729123

14729123: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14729123Antifungal Pump Inhibitors · compound_name
MolClass ID
27446
InChIKey
JMNHNKIYUIGERQ-UHFFFAOYSA-N
Canonical SMILES
Cc3ccc(Nc2c(nn(c1ccccc1)[n+]2([O-]))[N+](=O)[O-])c(C)c3
Standard InChI
InChI=1S/C16H15N5O3/c1-11-8-9-14(12(2)10-11)17-15-16(21(23)24)18-19(20(15)22)13-6-4-3-5-7-13/h3-10,17H,1-2H3
Stored Murcko scaffold
n1cc(Nc2ccccc2)[nH+]n1-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
2
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
99.93 Ų
CDK 2.12 · 2026-08-19
Molecular weight
325.323 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.334
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 · 14729123