Molecule card · MolClass #28760
49667069
49667069: 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
- 49667069Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28760
- InChIKey
- MRYVKZUMXGOQCX-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCCNc2ncnc3c1ccccc1n(C)c23
- Standard InChI
- InChI=1S/C18H24N4/c1-3-4-5-6-9-12-19-18-17-16(20-13-21-18)14-10-7-8-11-15(14)22(17)2/h7-8,10-11,13H,3-6,9,12H2,1-2H3,(H,19,20,21)
- Stored Murcko scaffold
- n1cnc2c(c1)[nH]c3ccccc23
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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.411 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.062
- 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 · 49667069