Molecule card · MolClass #31242
863046
863046: 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
- 863046Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31242
- InChIKey
- ZKNLYCRPENVYGC-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc2CCN3C(=O)N=C(C=C3(c2(cc1(OC))))NC4CC4
- Standard InChI
- InChI=1S/C17H19N3O3/c1-22-14-7-10-5-6-20-13(12(10)8-15(14)23-2)9-16(19-17(20)21)18-11-3-4-11/h7-9,11H,3-6H2,1-2H3,(H,18,19,21)
- Stored Murcko scaffold
- N=1[CH]N2C(=CC1NC3CC3)c4ccccc4CC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.558
- 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 · 863046