Structure of molecule 34610

Molecule card · MolClass #34610

24823831

24823831: 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
24823831Antifungal Pump Inhibitors · compound_name
MolClass ID
34610
InChIKey
XTHWNIFJCLSQMT-GIJQJNRQSA-N
Canonical SMILES
C=CCN1C(=O)Nc2nc3cc(N=CN(C)C)c(C)cc3(nc2(C1(=O)))
Standard InChI
InChI=1S/C17H18N6O2/c1-5-6-23-16(24)14-15(21-17(23)25)20-13-8-11(18-9-22(3)4)10(2)7-12(13)19-14/h5,7-9H,1,6H2,2-4H3,(H,20,21,25)/b18-9+
Stored Murcko scaffold
[N]1[CH]Nc2nc3ccccc3nc2[CH]1

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
90.79 Ų
CDK 2.12 · 2026-08-19
Molecular weight
338.364 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.156
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 · 24823831