Molecule card · MolClass #30731
863179
863179: 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
- 863179Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30731
- InChIKey
- RTBVWPVXLVPYGF-UHFFFAOYSA-N
- Canonical SMILES
- CC1CN(CC(C)O1)c3ncnc2c4ccccc4(oc23)
- Standard InChI
- InChI=1S/C16H17N3O2/c1-10-7-19(8-11(2)20-10)16-15-14(17-9-18-16)12-5-3-4-6-13(12)21-15/h3-6,9-11H,7-8H2,1-2H3
- Stored Murcko scaffold
- n1cnc(c2oc3ccccc3c12)N4CCOCC4
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.794
- 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 · 863179