Molecule card · MolClass #31735
4259652
4259652: 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
- 4259652Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31735
- InChIKey
- VFLMDYOOUNVWTD-UHFFFAOYSA-N
- Canonical SMILES
- Cc4cc(NC(=O)c1cnn2cccnc12)nn4(CC(=O)Nc3cccnc3)
- Standard InChI
- InChI=1S/C18H16N8O2/c1-12-8-15(23-18(28)14-10-21-25-7-3-6-20-17(14)25)24-26(12)11-16(27)22-13-4-2-5-19-9-13/h2-10H,11H2,1H3,(H,22,27)(H,23,24,28)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]Cn2nc(cc2)N[CH]c3cnn4cccnc34
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.05
- 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 · 4259652