Molecule card · MolClass #34314
49717725
49717725: 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
- 49717725Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34314
- InChIKey
- YNWANGCBWPKHPC-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(C)c(c1)N2CCN(CC2)C(=O)C3CCCN(C3)c6ncnc5c6(nc4CCCCCn45)
- Standard InChI
- InChI=1S/C28H37N7O/c1-20-9-10-21(2)23(17-20)32-13-15-33(16-14-32)28(36)22-7-6-11-34(18-22)26-25-27(30-19-29-26)35-12-5-3-4-8-24(35)31-25/h9-10,17,19,22H,3-8,11-16,18H2,1-2H3
- Stored Murcko scaffold
- n1cnc(c2nc3n(c12)CCCCC3)N4CCCC([CH]N5CCN(c6ccccc6)CC5)C4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.641 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.992
- 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 · 49717725