Structure of molecule 34318

Molecule card · MolClass #34318

49715859

49715859: 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
49715859Antifungal Pump Inhibitors · compound_name
MolClass ID
34318
InChIKey
FEOPBRQYHUEHRQ-UFWORHAWSA-N
Canonical SMILES
Cc1c(nnn1c2nonc2(N))C(=O)NN=Cc4c(O)ccc3ccccc34
Standard InChI
InChI=1S/C17H14N8O3/c1-9-14(20-24-25(9)16-15(18)22-28-23-16)17(27)21-19-8-12-11-5-3-2-4-10(11)6-7-13(12)26/h2-8,26H,1H3,(H2,18,22)(H,21,27)/b19-8+
Stored Murcko scaffold
n1nn(cc1[CH]NN=Cc2cccc3ccccc23)-c4nonc4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
157.34 Ų
CDK 2.12 · 2026-08-19
Molecular weight
378.346 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.422
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 · 49715859