Molecule card · MolClass #31669
87336296
87336296: 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
- 87336296Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31669
- InChIKey
- BMTQRROPJZOLAT-YVLZZHOMSA-N
- Canonical SMILES
- COc4cc(c(CNCC1OC(C(O)C1(O))n3cnc2c(N)ncnc23)c(c4(O))Cl)Cl
- Standard InChI
- InChI=1S/C18H20Cl2N6O5/c1-30-9-2-8(19)7(11(20)13(9)27)3-22-4-10-14(28)15(29)18(31-10)26-6-25-12-16(21)23-5-24-17(12)26/h2,5-6,10,14-15,18,22,27-29H,3-4H2,1H3,(H2,21,23,24)/t10-,14-,15-,18-/m1/s1
- Stored Murcko scaffold
- n1cnc2c(ncn2C3OC(CNCc4ccccc4)CC3)c1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 5
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 160.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 471.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.101
- 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 · 87336296