Molecule card · MolClass #33929
85147447
85147447: 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
- 85147447Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33929
- InChIKey
- OIAFZXFQHCIAJL-UHFFFAOYSA-N
- Canonical SMILES
- CNC(C)C(=O)NC(C(C)C)C(=O)N2CCCC2(C(=O)NNc1ccccc1)
- Standard InChI
- InChI=1S/C20H31N5O3/c1-13(2)17(22-18(26)14(3)21-4)20(28)25-12-8-11-16(25)19(27)24-23-15-9-6-5-7-10-15/h5-7,9-10,13-14,16-17,21,23H,8,11-12H2,1-4H3,(H,22,26)(H,24,27)
- Stored Murcko scaffold
- [N]1CCCC1[CH]NNc2ccccc2
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.74
- 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 · 85147447