Molecule card · MolClass #31501
49736181
49736181: 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
- 49736181Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31501
- InChIKey
- QPOLLMQVBXULMW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nnc(c2nn(c(C)c12)c3ccccc3)N4CCCC(C4)C(=O)NCc5ccccc5(F)
- Standard InChI
- InChI=1S/C26H27FN6O/c1-17-23-18(2)33(21-11-4-3-5-12-21)31-24(23)25(30-29-17)32-14-8-10-20(16-32)26(34)28-15-19-9-6-7-13-22(19)27/h3-7,9,11-13,20H,8,10,14-16H2,1-2H3,(H,28,34)
- Stored Murcko scaffold
- n1nc(c2nn(cc2c1)-c3ccccc3)N4CCCC([CH]NCc5ccccc5)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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.934
- 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 · 49736181