Molecule card · MolClass #34435
49829304
49829304: 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
- 49829304Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34435
- InChIKey
- MNDGMTAXFVYPHP-ZVBGSRNCSA-N
- Canonical SMILES
- COc1cccc(c1)c3c(nnn3(c2nonc2(N)))C(=O)NN=C(C)c4ccc(Cl)s4
- Standard InChI
- InChI=1S/C18H15ClN8O3S/c1-9(12-6-7-13(19)31-12)21-23-18(28)14-15(10-4-3-5-11(8-10)29-2)27(26-22-14)17-16(20)24-30-25-17/h3-8H,1-2H3,(H2,20,24)(H,23,28)/b21-9+
- Stored Murcko scaffold
- n1nn(-c2nonc2)c(c1[CH]NN=Cc3sccc3)-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 174.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.883 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.684
- 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 · 49829304