Molecule card · MolClass #32938
47202504
47202504: 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
- 47202504Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32938
- InChIKey
- OARNIVGEQSKABL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(ccc1[N+](=O)[O-])C2=Nc3ccccc3(C(=O)O2)
- Standard InChI
- InChI=1S/C15H10N2O4/c1-9-8-10(6-7-13(9)17(19)20)14-16-12-5-3-2-4-11(12)15(18)21-14/h2-8H,1H3
- Stored Murcko scaffold
- N1=C(O[CH]c2ccccc12)c3ccccc3
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.
- 1014454#11303
- 1780843#16966
- 43#18563
- 47201841#32997
- COc1cc2N=C(OC(=O)c2cc1OC)c1cccc(C)c1#151199
- Clc1cccc(c1)C1OC(=O)c2ccccc2N=1#152177
- Fc1cccc(c1)C1OC(=O)c2ccccc2N=1#152535
- COc1cc2N=C(OC(=O)c2cc1OC)c1ccc(Br)cc1#152548
- Cc1cccc2N=C(OC(=O)c12)c1ccccc1#154527
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.299
- 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 · 47202504