Molecule card · MolClass #31990
863070
863070: 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
- 863070Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31990
- InChIKey
- KSKUJDSOSQDGJR-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Nc3oc(Cc2cccc1ccccc12)nc3(C#N)
- Standard InChI
- InChI=1S/C18H17N3O/c1-12(2)20-18-16(11-19)21-17(22-18)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12,20H,10H2,1-2H3
- Stored Murcko scaffold
- n1ccoc1Cc2cccc3ccccc32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.951
- 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 · 863070