Molecule card · MolClass #30903
26730302
26730302: 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
- 26730302Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30903
- InChIKey
- AIVDQIIJOVMAEP-UHFFFAOYSA-N
- Canonical SMILES
- CC=2C(=O)ON(C)C=2(C(=O)Oc1ccc(cc1)Cl)
- Standard InChI
- InChI=1S/C12H10ClNO4/c1-7-10(14(2)18-11(7)15)12(16)17-9-5-3-8(13)4-6-9/h3-6H,1-2H3
- Stored Murcko scaffold
- O1[CH]C=C([CH]Oc2ccccc2)N1
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.665 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.092
- 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 · 26730302