Structure of molecule 31147

Molecule card · MolClass #31147

24791424

24791424: 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
24791424Antifungal Pump Inhibitors · compound_name
MolClass ID
31147
InChIKey
KDAWRGNYZOSWEM-NVNXTCNLSA-N
Canonical SMILES
Oc3ccc4OC=C(C=C2C(=O)NN(c1ccccc1)C2(=O))C(=O)c4(c3)
Standard InChI
InChI=1S/C19H12N2O5/c22-13-6-7-16-14(9-13)17(23)11(10-26-16)8-15-18(24)20-21(19(15)25)12-4-2-1-3-5-12/h1-10,22H,(H,20,24)/b15-8-
Stored Murcko scaffold
O1C=C(C=C2[CH]NN([CH]2)c3ccccc3)[CH]c4ccccc14

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
95.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
348.31 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.248
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 · 24791424