Molecule card · MolClass #32866
24781416
24781416: 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
- 24781416Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32866
- InChIKey
- FHBIVFMULRTDGU-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(ccc1(O))C3c5c(O)nc(N)nc5(N=C2c4ccccc4(C(O)=C23))
- Standard InChI
- InChI=1S/C21H16N4O4/c1-29-13-8-9(6-7-12(13)26)14-15-17(10-4-2-3-5-11(10)18(15)27)23-19-16(14)20(28)25-21(22)24-19/h2-8,14,26-27H,1H3,(H3,22,24,25,28)
- Stored Murcko scaffold
- n1cnc2N=C3c4ccccc4C=C3C(c5ccccc5)c2c1
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.667
- 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 · 24781416