Molecule card · MolClass #29573
17408853
17408853: 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
- 17408853Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29573
- InChIKey
- OYBMWAADGKMVPE-UHFFFAOYSA-O
- Canonical SMILES
- CC(C)C2CCC(C)CC2(OC(=O)C[n+]1cccc(c1)C(N)=O)
- Standard InChI
- InChI=1S/C18H26N2O3/c1-12(2)15-7-6-13(3)9-16(15)23-17(21)11-20-8-4-5-14(10-20)18(19)22/h4-5,8,10,12-13,15-16H,6-7,9,11H2,1-3H3,(H-,19,22)/p+1
- Stored Murcko scaffold
- O([CH]C[n+]1ccccc1)C2CCCCC2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.419 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.53
- 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 · 17408853