Molecule card · MolClass #34270
49731413
49731413: 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
- 49731413Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34270
- InChIKey
- CCOJJVOKULAYTJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)CNC(=O)CCc2c(C)nn(c2(C))c3ccc(nn3)N4CCOCC4
- Standard InChI
- InChI=1S/C24H30N6O2/c1-17-4-6-20(7-5-17)16-25-24(31)11-8-21-18(2)28-30(19(21)3)23-10-9-22(26-27-23)29-12-14-32-15-13-29/h4-7,9-10H,8,11-16H2,1-3H3,(H,25,31)
- Stored Murcko scaffold
- n1nc(ccc1-n2ncc(c2)CC[CH]NCc3ccccc3)N4CCOCC4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 434.535 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.371
- 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 · 49731413