Molecule card · MolClass #31886
864360
864360: 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
- 864360Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31886
- InChIKey
- DOXASNGRDAYCRB-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCN(CC1)c5nc3c(c2CC(C)CCc2s3)c4ncnn45
- Standard InChI
- InChI=1S/C18H24N6S/c1-3-22-6-8-23(9-7-22)18-21-17-15(16-19-11-20-24(16)18)13-10-12(2)4-5-14(13)25-17/h11-12H,3-10H2,1-2H3
- Stored Murcko scaffold
- n1cnn2c1c3c(nc2N4CCNCC4)sc5c3CCCC5
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.49 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.782
- 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 · 864360