Structure of molecule 26258

Molecule card · MolClass #26258

26732565

26732565: 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
26732565Antifungal Pump Inhibitors · compound_name
MolClass ID
26258
InChIKey
FJZWVTQJLJAQAE-UHFFFAOYSA-N
Canonical SMILES
COC(=O)c1nc(c(N)c(c1(C))c2ccc(OC)c(OC)c2(O))c3ccc4C(O)=C(OC)C(=N)C(=O)c4(n3)
Standard InChI
InChI=1S/C26H24N4O8/c1-10-15(11-7-9-14(35-2)24(36-3)21(11)31)16(27)20(30-18(10)26(34)38-5)13-8-6-12-19(29-13)23(33)17(28)25(37-4)22(12)32/h6-9,28,31-32H,27H2,1-5H3
Stored Murcko scaffold
n1ccc(cc1-c2nc3ccccc3cc2)-c4ccccc4

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
187.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
520.492 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.238
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 · 26732565