Molecule card · MolClass #29658
26670490
26670490: 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
- 26670490Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29658
- InChIKey
- NOXWXFLSEQRDGY-UHFFFAOYSA-N
- Canonical SMILES
- Cc5ccc1c(COc2c3ccc(cc3(nn12))C(=O)N4CCOCC4)c5
- Standard InChI
- InChI=1S/C20H19N3O3/c1-13-2-5-18-15(10-13)12-26-20-16-4-3-14(11-17(16)21-23(18)20)19(24)22-6-8-25-9-7-22/h2-5,10-11H,6-9,12H2,1H3
- Stored Murcko scaffold
- n1c2cc(ccc2c3OCc4ccccc4-n13)[CH]N5CCOCC5
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.837
- 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 · 26670490