Molecule card · MolClass #30258
49816820
49816820: 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
- 49816820Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30258
- InChIKey
- JECGXUXDUZNZQO-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c1ccc(cc1)NC2CCCN(C2)C(=O)CCn3cnnn3
- Standard InChI
- InChI=1S/C18H26N6O/c1-14(2)15-5-7-16(8-6-15)20-17-4-3-10-23(12-17)18(25)9-11-24-13-19-21-22-24/h5-8,13-14,17,20H,3-4,9-12H2,1-2H3
- Stored Murcko scaffold
- n1ncn(n1)CC[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
- 6
- 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
- 75.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.439 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.088
- 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 · 49816820