Molecule card · MolClass #30143
16952572
16952572: 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
- 16952572Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30143
- InChIKey
- RHLYNXCEDOTFSP-CXUHLZMHSA-N
- Canonical SMILES
- Oc3ccc(C=NN2C(=O)NC1(CCCCC1)C2(=O))c(O)c3
- Standard InChI
- InChI=1S/C15H17N3O4/c19-11-5-4-10(12(20)8-11)9-16-18-13(21)15(17-14(18)22)6-2-1-3-7-15/h4-5,8-9,19-20H,1-3,6-7H2,(H,17,22)/b16-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N2[CH]NC3([CH]2)CCCCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 303.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.341
- 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 · 16952572