Molecule card · MolClass #30181
56318760
56318760: 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
- 56318760Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30181
- InChIKey
- DOTQEWZMWSSHNR-UHFFFAOYSA-N
- Canonical SMILES
- CCc3cc(Cn2nc(cc2(c1ccccc1))C(=O)O)on3
- Standard InChI
- InChI=1S/C16H15N3O3/c1-2-12-8-13(22-18-12)10-19-15(9-14(17-19)16(20)21)11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,20,21)
- Stored Murcko scaffold
- n1oc(cc1)Cn2nccc2-c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.309 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.959
- 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 · 56318760