Molecule card · MolClass #32893
49713812
49713812: 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
- 49713812Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32893
- InChIKey
- GQMWRSWPJSKAOH-BAGYTPMASA-N
- Canonical SMILES
- CCN2C(C)C(C(=O)NCC(C)C)C(CCc1ccccc1)N=C2(NCC(C)C)
- Standard InChI
- InChI=1S/C24H40N4O/c1-7-28-19(6)22(23(29)25-15-17(2)3)21(27-24(28)26-16-18(4)5)14-13-20-11-9-8-10-12-20/h8-12,17-19,21-22H,7,13-16H2,1-6H3,(H,25,29)(H,26,27)/t19-,21+,22-/m1/s1
- Stored Murcko scaffold
- N1=CNCCC1CCc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.602 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.123
- 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 · 49713812