Molecule card · MolClass #31088
17401461
17401461: 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
- 17401461Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31088
- InChIKey
- HNROVUBJOLENSH-CGOBSMCZSA-N
- Canonical SMILES
- Cc5nn(c1cccc(c1)Cl)c(O)c5(C=NC34(CN2CN(CN(C2)C3)C4))
- Standard InChI
- InChI=1S/C18H21ClN6O/c1-13-16(17(26)25(21-13)15-4-2-3-14(19)5-15)6-20-18-7-22-10-23(8-18)12-24(9-18)11-22/h2-6,26H,7-12H2,1H3/b20-6+
- Stored Murcko scaffold
- n1cc(C=NC23CN4CN(CN(C4)C2)C3)cn1-c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 372.853 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.004
- 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 · 17401461