Molecule card · MolClass #34476
47201262
47201262: 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
- 47201262Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34476
- InChIKey
- XLIXHMLKHKYQPV-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3cc(C(=O)Nc2ccc(C)c(N)c2)c4ccccc4(n3)
- Standard InChI
- InChI=1S/C24H21N3O2/c1-15-7-10-17(13-21(15)25)26-24(28)20-14-23(16-8-11-18(29-2)12-9-16)27-22-6-4-3-5-19(20)22/h3-14H,25H2,1-2H3,(H,26,28)
- Stored Murcko scaffold
- n1c2ccccc2c([CH]Nc3ccccc3)cc1-c4ccccc4
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 383.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.449
- 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 · 47201262