Molecule card · MolClass #30101
24840772
24840772: 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
- 24840772Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30101
- InChIKey
- JORKITRVEQABSC-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nc2c(CCc1ccccc1C2N3CCN(C)CC3)o4
- Standard InChI
- InChI=1S/C18H23N3O/c1-13-19-17-16(22-13)8-7-14-5-3-4-6-15(14)18(17)21-11-9-20(2)10-12-21/h3-6,18H,7-12H2,1-2H3
- Stored Murcko scaffold
- n1coc2c1C(c3ccccc3CC2)N4CCNCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.35
- 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 · 24840772