Molecule card · MolClass #30150
865185
865185: 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
- 865185Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30150
- InChIKey
- SNRUMANEQBMLAA-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)Cc1c(C)nc2nc(nn2(c1(O)))c3cccnc3
- Standard InChI
- InChI=1S/C14H13N5O3/c1-8-10(6-11(20)22-2)13(21)19-14(16-8)17-12(18-19)9-4-3-5-15-7-9/h3-5,7,21H,6H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)-c2nc3ncccn3n2
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.
- 865210#40928
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.079
- 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 · 865185