Structure of molecule 34021

Molecule card · MolClass #34021

49674688

49674688: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
49674688Antifungal Pump Inhibitors · compound_name
MolClass ID
34021
InChIKey
DXCUKNQANPLTEJ-UHFFFAOYSA-N
Canonical SMILES
CCN(CC)CCCCNc2ncc3cc(c1cc(cc(c1)OC)OC)c(NC(=O)NC(C)(C)C)nc3(n2)
Standard InChI
InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)
Stored Murcko scaffold
n1cnc2ncc(cc2c1)-c3ccccc3

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
15
CDK 2.12 · 2026-08-19
Topological polar surface area
113.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
523.671 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.524
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 · 49674688