Molecule card · MolClass #33880
49649093
49649093: 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
- 49649093Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33880
- InChIKey
- GBGFBQVPTCMOQT-UHFFFAOYSA-N
- Canonical SMILES
- COCc2cc(C)nc(NC1CC(C)(C)NC(C)(C)C1)c2(C#N)
- Standard InChI
- InChI=1S/C18H28N4O/c1-12-7-13(11-23-6)15(10-19)16(20-12)21-14-8-17(2,3)22-18(4,5)9-14/h7,14,22H,8-9,11H2,1-6H3,(H,20,21)
- Stored Murcko scaffold
- n1ccccc1NC2CCNCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.442 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.801
- 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 · 49649093