Molecule card · MolClass #31149
860666
860666: 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
- 860666Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31149
- InChIKey
- IBRLPLZKOFPXPC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2nc(NC(=N)NC(=O)C(C)(C)C)nc(C)c2(c1)
- Standard InChI
- InChI=1S/C16H21N5O2/c1-9-11-8-10(23-5)6-7-12(11)19-15(18-9)21-14(17)20-13(22)16(2,3)4/h6-8H,1-5H3,(H3,17,18,19,20,21,22)
- Stored Murcko scaffold
- n1cnc2ccccc2c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.65
- 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 · 860666