Molecule card · MolClass #30042
24781472
24781472: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 24781472Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30042
- InChIKey
- ZHKMLHZQCZNIQQ-UHFFFAOYSA-N
- Canonical SMILES
- Cc2onc(C(=O)Nc1cccnc1Cl)c2[N+](=O)[O-]
- Standard InChI
- InChI=1S/C10H7ClN4O4/c1-5-8(15(17)18)7(14-19-5)10(16)13-6-3-2-4-12-9(6)11/h2-4H,1H3,(H,13,16)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]c2nocc2
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.
- 24783082#36410
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 111.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.64 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.545
- 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 · 24781472