Molecule card · MolClass #28865
24824164
24824164: 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
- 24824164Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28865
- InChIKey
- TXXFLYZMXYZRBR-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC(=O)Nc1nnc(o1)C2=COCCO2
- Standard InChI
- InChI=1S/C11H15N3O4/c1-2-3-4-9(15)12-11-14-13-10(18-11)8-7-16-5-6-17-8/h7H,2-6H2,1H3,(H,12,14,15)
- Stored Murcko scaffold
- n1nc(oc1)C=2OCCOC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.255 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.618
- 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 · 24824164