Molecule card · MolClass #31654
26668709
26668709: 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
- 26668709Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31654
- InChIKey
- RUTHWNZWJDAQHN-UHFFFAOYSA-N
- Canonical SMILES
- COCCN(Cc2cc1cc4OCOc4(cc1n3nnnc23))C(=O)c5ccccc5(F)
- Standard InChI
- InChI=1S/C21H18FN5O4/c1-29-7-6-26(21(28)15-4-2-3-5-16(15)22)11-14-8-13-9-18-19(31-12-30-18)10-17(13)27-20(14)23-24-25-27/h2-5,8-10H,6-7,11-12H2,1H3
- Stored Murcko scaffold
- n1nc2c(cc3cc4OCOc4cc3n2n1)C[N][CH]c5ccccc5
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.398 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.624
- 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 · 26668709