Structure of molecule 30506

Molecule card · MolClass #30506

47198825

47198825: 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
47198825Antifungal Pump Inhibitors · compound_name
MolClass ID
30506
InChIKey
QJFLYAWSLQPDNK-UHFFFAOYSA-N
Canonical SMILES
Oc1ccccc1C3ON=C(c2ccccc2)C3[N+](=O)[O-]
Standard InChI
InChI=1S/C15H12N2O4/c18-12-9-5-4-8-11(12)15-14(17(19)20)13(16-21-15)10-6-2-1-3-7-10/h1-9,14-15,18H
Stored Murcko scaffold
N=1OC(c2ccccc2)CC1c3ccccc3

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
84.96 Ų
CDK 2.12 · 2026-08-19
Molecular weight
284.267 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.443
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 · 47198825