Molecule card · MolClass #31278
26658033
26658033: 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
- 26658033Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31278
- InChIKey
- JCDTVGMPPNKKIW-UHFFFAOYSA-N
- Canonical SMILES
- Oc3ccc(N=Nc1ccc2OCCOc2(c1))c4ncccc34
- Standard InChI
- InChI=1S/C17H13N3O3/c21-14-5-4-13(17-12(14)2-1-7-18-17)20-19-11-3-6-15-16(10-11)23-9-8-22-15/h1-7,10,21H,8-9H2
- Stored Murcko scaffold
- N(=Nc1cccc2cccnc12)c3ccc4OCCOc4c3
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
- 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
- 76.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.189
- 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 · 26658033