Molecule card · MolClass #31856
7964981
7964981: 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
- 7964981Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31856
- InChIKey
- ZBEYYYXTWXCHPH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(nc2cc(O)ccc12)N3CCC(CC3)N(C)C4CCCC4
- Standard InChI
- InChI=1S/C21H29N3O/c1-15-13-21(22-20-14-18(25)7-8-19(15)20)24-11-9-17(10-12-24)23(2)16-5-3-4-6-16/h7-8,13-14,16-17,25H,3-6,9-12H2,1-2H3
- Stored Murcko scaffold
- n1c2ccccc2ccc1N3CCC(NC4CCCC4)CC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.475 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.868
- 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 · 7964981