Molecule card · MolClass #32945
3715674
3715674: 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
- 3715674Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32945
- InChIKey
- YUGQPFJLYOLQKT-UHFFFAOYSA-N
- Canonical SMILES
- CC(NC(=O)Cn1cnnn1)C34(CC2CC(CC(C2)C3)C4)
- Standard InChI
- InChI=1S/C15H23N5O/c1-10(17-14(21)8-20-9-16-18-19-20)15-5-11-2-12(6-15)4-13(3-11)7-15/h9-13H,2-8H2,1H3,(H,17,21)
- Stored Murcko scaffold
- n1ncn(n1)C[CH]NCC23CC4CC(CC(C4)C2)C3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.526
- 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 · 3715674