Molecule card · MolClass #35376
7970217
7970217: 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
- 7970217Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35376
- InChIKey
- QRYHWQWQPOBQIB-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)Cn3c(CN1CCOCC1)nc2c3(C(=O)NC(=O)N2(C))
- Standard InChI
- InChI=1S/C14H19N5O5/c1-17-12-11(13(21)16-14(17)22)19(8-10(20)23-2)9(15-12)7-18-3-5-24-6-4-18/h3-8H2,1-2H3,(H,16,21,22)
- Stored Murcko scaffold
- [N]1[CH]N[CH]c2[nH]c(nc12)CN3CCOCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 106 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.231
- 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 · 7970217