Structure of molecule 29193

Molecule card · MolClass #29193

17406861

17406861: 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
17406861Antifungal Pump Inhibitors · compound_name
MolClass ID
29193
InChIKey
PDIAEKUQDRSQIV-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c2cnc3c(N=Nc1ccccc1)c(N)nn3(c2(N))
Standard InChI
InChI=1S/C15H15N7O2/c1-2-24-15(23)10-8-18-14-11(12(16)21-22(14)13(10)17)20-19-9-6-4-3-5-7-9/h3-8H,2,17H2,1H3,(H2,16,21)
Stored Murcko scaffold
N(=Nc1cnn2cccnc12)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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
133.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
325.326 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.189
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 · 17406861