Molecule card · MolClass #29570
7977679
7977679: 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
- 7977679Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29570
- InChIKey
- DDUYSBSUKFREEK-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)nc(n1)n3nc(C)c(Oc2ccccc2(O))c3(C)
- Standard InChI
- InChI=1S/C16H16N4O3/c1-9-8-14(22)18-16(17-9)20-11(3)15(10(2)19-20)23-13-7-5-4-6-12(13)21/h4-8,21H,1-3H3,(H,17,18,22)
- Stored Murcko scaffold
- n1cccnc1-n2ncc(Oc3ccccc3)c2
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
- 5
- 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
- 93.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.784
- 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 · 7977679