Molecule card · MolClass #32671
24821683
24821683: 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
- 24821683Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32671
- InChIKey
- LZWQQDGASOLDID-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CN1N=CC(=C(C1(=O))Cl)N2CCOCC2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C16H15Cl2N3O3/c17-12-3-1-11(2-4-12)14(22)10-21-16(23)15(18)13(9-19-21)20-5-7-24-8-6-20/h1-4,9H,5-8,10H2
- Stored Murcko scaffold
- N1=CC(=C[CH]N1C[CH]c2ccccc2)N3CCOCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.012
- 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 · 24821683