Molecule card · MolClass #30660
49719152
49719152: 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
- 49719152Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30660
- InChIKey
- NCCREFDYOVYRJL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1(C))NC2CCCN(C2)C(=O)Cc3nonc3(C)
- Standard InChI
- InChI=1S/C18H24N4O2/c1-12-6-7-15(9-13(12)2)19-16-5-4-8-22(11-16)18(23)10-17-14(3)20-24-21-17/h6-7,9,16,19H,4-5,8,10-11H2,1-3H3
- Stored Murcko scaffold
- n1onc(c1)C[CH]N2CCCC(Nc3ccccc3)C2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.409 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.374
- 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 · 49719152