Molecule card · MolClass #30610
24798763
24798763: 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
- 24798763Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30610
- InChIKey
- SWKHWVIEVZAMQJ-UHFFFAOYSA-N
- Canonical SMILES
- COCCN4CCC(CNCc1c(nc2c(C)cccn12)C(=O)N3CCCCC3)C4
- Standard InChI
- InChI=1S/C23H35N5O2/c1-18-7-6-11-28-20(16-24-15-19-8-12-26(17-19)13-14-30-2)21(25-22(18)28)23(29)27-9-4-3-5-10-27/h6-7,11,19,24H,3-5,8-10,12-17H2,1-2H3
- Stored Murcko scaffold
- n1c([CH]N2CCCCC2)c(n3ccccc13)CNCC4CNCC4
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.557 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.214
- 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 · 24798763