Molecule card · MolClass #30326
7968480
7968480: 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
- 7968480Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30326
- InChIKey
- HDTFOVNDAVOWAY-UHFFFAOYSA-N
- Canonical SMILES
- Cc3ccccc3(OCC(O)Cn2c(NCCN(C)C)nc1c2(C(=O)N(C)C(=O)N1(C)))
- Standard InChI
- InChI=1S/C21H30N6O4/c1-14-8-6-7-9-16(14)31-13-15(28)12-27-17-18(23-20(27)22-10-11-24(2)3)25(4)21(30)26(5)19(17)29/h6-9,15,28H,10-13H2,1-5H3,(H,22,23)
- Stored Murcko scaffold
- n1cnc2ncn(c2c1)CCCOc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 430.502 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.119
- 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 · 7968480