Molecule card · MolClass #27691
7965978
7965978: 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
- 7965978Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27691
- InChIKey
- RYBWDGAALCAZQR-UHFFFAOYSA-N
- Canonical SMILES
- CC3=NN=C4NC1=C(C(=O)N(C)C(=O)N1(C))C(OC(=O)c2ccccc2)=C34
- Standard InChI
- InChI=1S/C18H15N5O4/c1-9-11-13(27-17(25)10-7-5-4-6-8-10)12-15(19-14(11)21-20-9)22(2)18(26)23(3)16(12)24/h4-8H,1-3H3,(H,19,20,21)
- Stored Murcko scaffold
- n1nc-2[nH]c3ncncc3c(O[CH]c4ccccc4)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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.343 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.607
- 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 · 7965978