Molecule card · MolClass #28257
85146210
85146210: 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
- 85146210Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28257
- InChIKey
- JNODQFNWMXFMEV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc4c(c1)c2CN(C)CCc2n4(CCc3ccc(C)nc3)
- Standard InChI
- InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3
- Stored Murcko scaffold
- n1cccc(c1)CCn2c3ccccc3c4c2CCNC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 21.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.444 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.685
- 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 · 85146210