Molecule card · MolClass #29584
85198151
85198151: 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
- 85198151Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29584
- InChIKey
- VBPSBLDPGAJGFX-UHFFFAOYSA-N
- Canonical SMILES
- Cn4cncc4(C#Cc1ccc2C(=O)c3ccccc3(Oc2(c1)))
- Standard InChI
- InChI=1S/C19H12N2O2/c1-21-12-20-11-14(21)8-6-13-7-9-16-18(10-13)23-17-5-3-2-4-15(17)19(16)22/h2-5,7,9-12H,1H3
- Stored Murcko scaffold
- C(#Cc1cnc[nH]1)c2ccc3[CH]c4ccccc4Oc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.892
- 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 · 85198151