Molecule card · MolClass #31060
22404004
22404004: 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
- 22404004Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31060
- InChIKey
- OHBVTDSGJSFYJP-UHFFFAOYSA-N
- Canonical SMILES
- COc3cc(NC(C)CCCN)c1ncccc1c3(Oc2ccccc2)
- Standard InChI
- InChI=1S/C21H25N3O2/c1-15(8-6-12-22)24-18-14-19(25-2)21(17-11-7-13-23-20(17)18)26-16-9-4-3-5-10-16/h3-5,7,9-11,13-15,24H,6,8,12,22H2,1-2H3
- Stored Murcko scaffold
- n1cccc2c1cccc2Oc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 351.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.299
- 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 · 22404004