Molecule card · MolClass #28690
26666682
26666682: 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
- 26666682Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28690
- InChIKey
- MTAQOUFKTSAFTA-UHFFFAOYSA-N
- Canonical SMILES
- C=CCC2(C(=O)C(=C(N1CCN(C)CC1)C2(OC)(OC))Cl)Cl
- Standard InChI
- InChI=1S/C15H22Cl2N2O3/c1-5-6-14(17)13(20)11(16)12(15(14,21-3)22-4)19-9-7-18(2)8-10-19/h5H,1,6-10H2,2-4H3
- Stored Murcko scaffold
- C=1[CH]CCC1N2CCNCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 349.253 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.206
- 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 · 26666682