Molecule card · MolClass #27759
49670705
49670705: 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
- 49670705Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27759
- InChIKey
- LWSKSKROBDAROV-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(C)cc3(NC(=O)n2ncc1c(C)cccc12)
- Standard InChI
- InChI=1S/C17H17N3O2/c1-11-7-8-16(22-3)14(9-11)19-17(21)20-15-6-4-5-12(2)13(15)10-18-20/h4-10H,1-3H3,(H,19,21)
- Stored Murcko scaffold
- n1cc2ccccc2n1[CH]Nc3ccccc3
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.
- 49670857#27381
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
- 56.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.336 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.71
- 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 · 49670705