Molecule card · MolClass #27208
49724750
49724750: 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
- 49724750Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27208
- InChIKey
- SLXHLGXATOCIFQ-UHFFFAOYSA-N
- Canonical SMILES
- CCC=3OC=CC(=O)C=3(Oc2cc(NN1CCCCC1)c(cc2[N+](=O)[O-])[N+](=O)[O-])
- Standard InChI
- InChI=1S/C18H20N4O7/c1-2-16-18(15(23)6-9-28-16)29-17-10-12(19-20-7-4-3-5-8-20)13(21(24)25)11-14(17)22(26)27/h6,9-11,19H,2-5,7-8H2,1H3
- Stored Murcko scaffold
- O1C=C[CH]C(Oc2cccc(c2)NN3CCCCC3)=C1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.657
- 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 · 49724750