Molecule card · MolClass #30577
26728786
26728786: 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
- 26728786Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30577
- InChIKey
- WRBVEMXDNBGNME-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(NC(=O)NN1CCOCC1)nn2c3c(cccc3Cl)Cl
- Standard InChI
- InChI=1S/C15H17Cl2N5O2/c1-10-9-13(18-15(23)20-21-5-7-24-8-6-21)19-22(10)14-11(16)3-2-4-12(14)17/h2-4,9H,5-8H2,1H3,(H2,18,19,20,23)
- Stored Murcko scaffold
- n1c(ccn1-c2ccccc2)N[CH]NN3CCOCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.234 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.243
- 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 · 26728786