Molecule card · MolClass #29952
26730347
26730347: 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
- 26730347Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29952
- InChIKey
- ANHPAYQMAQGGCL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ncn2cc(nc(O)c12)c3ccc(cc3Cl)Cl
- Standard InChI
- InChI=1S/C13H9Cl2N3O/c1-7-12-13(19)17-11(5-18(12)6-16-7)9-3-2-8(14)4-10(9)15/h2-6H,1H3,(H,17,19)
- Stored Murcko scaffold
- n1cc2cnc(cn2c1)-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.
No other molecules currently have this stored scaffold.
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.136 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.966
- 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 · 26730347