Molecule card · MolClass #35115
17434136
17434136: 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
- 17434136Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35115
- InChIKey
- YITGQBUARUGEIR-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc(cc2(C(=O)ON=C(N)c1ccc(cc1)Cl))Cl
- Standard InChI
- InChI=1S/C15H12Cl2N2O3/c1-21-13-7-6-11(17)8-12(13)15(20)22-19-14(18)9-2-4-10(16)5-3-9/h2-8H,1H3,(H2,18,19)
- Stored Murcko scaffold
- N(O[CH]c1ccccc1)=Cc2ccccc2
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.
- 1917044#17763
- 24809309#49380
- 17386380#51308
- BTBG 00025#53824
- CD 04007#63002
- CD 03678#80379
- MGH 00233#80557
- CD 03679#80900
- SPB 07594#81418
- CC(C)C(=NOC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1#150778
- CCCCCc1ccc(cc1)C(=O)ON=Cc1c(Cl)cccc1Cl#154145
- CC(=NOC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1#154375
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.174 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.81
- 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 · 17434136