Molecule card · MolClass #31137
24814171
24814171: 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
- 24814171Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31137
- InChIKey
- FMLSUVSSOOVPLO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(c(C)c1)n3ncc2c(ncnc23)NNC(=O)c4ccco4
- Standard InChI
- InChI=1S/C18H16N6O2/c1-11-5-6-14(12(2)8-11)24-17-13(9-21-24)16(19-10-20-17)22-23-18(25)15-4-3-7-26-15/h3-10H,1-2H3,(H,23,25)(H,19,20,22)
- Stored Murcko scaffold
- n1cnc2c(cnn2-c3ccccc3)c1NN[CH]c4occc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 348.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.392
- 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 · 24814171