Molecule card · MolClass #29992
49671920
49671920: 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
- 49671920Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29992
- InChIKey
- VTOJJDGNQGCRLP-UHFFFAOYSA-N
- Canonical SMILES
- Oc2nnc(c1ccccc1)c(n2)c3ccccc3
- Standard InChI
- InChI=1S/C15H11N3O/c19-15-16-13(11-7-3-1-4-8-11)14(17-18-15)12-9-5-2-6-10-12/h1-10H,(H,16,18,19)
- Stored Murcko scaffold
- n1nc(-c2ccccc2)c(nc1)-c3ccccc3
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.
- 47195286#31832
- 49671962#31938
- NNc1nnc(c2ccccc2)c(n1)c1ccccc1#152213
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.279
- 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 · 49671920