Molecule card · MolClass #34312
49717169
49717169: 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
- 49717169Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34312
- InChIKey
- IQWIRGUISXYFNX-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)n3nc4C(=O)N(CCCC(=O)NCCN2CCN(C)CC2)N=C(C)c4(c3(C))
- Standard InChI
- InChI=1S/C25H35N7O2/c1-18-7-9-21(10-8-18)32-20(3)23-19(2)27-31(25(34)24(23)28-32)12-5-6-22(33)26-11-13-30-16-14-29(4)15-17-30/h7-10H,5-6,11-17H2,1-4H3,(H,26,33)
- Stored Murcko scaffold
- N1=Cc2cn(nc2[CH]N1CCC[CH]NCCN3CCNCC3)-c4ccccc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 465.592 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.151
- 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 · 49717169