Structure of molecule 32605

Molecule card · MolClass #32605

24786352

24786352: 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
24786352Antifungal Pump Inhibitors · compound_name
MolClass ID
32605
InChIKey
VYNCDGSFMVMHAE-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(o1)c3nc(CN(Cc2cnn(C)c2)C(C)C)c(C)o3
Standard InChI
InChI=1S/C18H24N4O2/c1-12(2)22(10-15-8-19-21(5)9-15)11-16-14(4)24-18(20-16)17-7-6-13(3)23-17/h6-9,12H,10-11H2,1-5H3
Stored Murcko scaffold
n1cc(c[nH]1)CNCc2nc(oc2)-c3occc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
60.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
328.409 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.175
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Antifungal Pump Inhibitors

    Dataset #18 · 24786352