Molecule card · MolClass #30474
4243849
4243849: 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
- 4243849Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30474
- InChIKey
- KDSIPMRCCBLUKQ-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(CC(O)C(CCC(O)c1ccccc1)C(C)(C)N2)
- Standard InChI
- InChI=1S/C18H29NO2/c1-17(2)12-16(21)14(18(3,4)19-17)10-11-15(20)13-8-6-5-7-9-13/h5-9,14-16,19-21H,10-12H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)CCCC2CNCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 291.429 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.106
- 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 · 4243849