Molecule card · MolClass #31558
17385677
17385677: 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
- 17385677Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31558
- InChIKey
- ZZZLCMFFMVFAKP-VULFUBBASA-N
- Canonical SMILES
- Cc5nn(c1ccc2ccccc2(c1))c(O)c5(C=Nc3ccccc3c4nnc(nc4(O))SC)
- Standard InChI
- InChI=1S/C25H20N6O2S/c1-15-20(24(33)31(30-15)18-12-11-16-7-3-4-8-17(16)13-18)14-26-21-10-6-5-9-19(21)22-23(32)27-25(34-2)29-28-22/h3-14,33H,1-2H3,(H,27,29,32)/b26-14+
- Stored Murcko scaffold
- n1nc(cnc1)-c2ccccc2N=Cc3cnn(c3)-c4ccc5ccccc5c4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 468.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.027
- 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 · 17385677