Molecule card · MolClass #32174
26668792
26668792: 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
- 26668792Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32174
- InChIKey
- OHMNTNAGTIOSPP-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(c(c(c1(O))Br)Cl)n4nc(C)c3c4(OC(N)=C(C#N)C3(c2ccccc2))
- Standard InChI
- InChI=1S/C21H16BrClN4O3/c1-10-15-16(11-6-4-3-5-7-11)12(9-24)20(25)30-21(15)27(26-10)13-8-14(29-2)19(28)17(22)18(13)23/h3-8,16,28H,25H2,1-2H3
- Stored Murcko scaffold
- n1cc2c(OC=CC2c3ccccc3)n1-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.
- 858249#46498
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 487.734 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.571
- 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 · 26668792