Structure of molecule 26811

Molecule card · MolClass #26811

14739966

14739966: 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
14739966Antifungal Pump Inhibitors · compound_name
MolClass ID
26811
InChIKey
BEMWATGNZCRZPK-UHFFFAOYSA-N
Canonical SMILES
Cc3cc4C(C)=CC(C)(C)N5C(=O)C2(C(C#N)=C(N)OC=1CC(C)(C)CC(=O)C=12)(c(c3)c45)
Standard InChI
InChI=1S/C26H27N3O3/c1-13-7-15-14(2)9-25(5,6)29-21(15)16(8-13)26(23(29)31)17(12-27)22(28)32-19-11-24(3,4)10-18(30)20(19)26/h7-9H,10-11,28H2,1-6H3
Stored Murcko scaffold
O1C=CC2([CH]N3c4c(cccc42)C=CC3)C=5[CH]CCCC15

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
96.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
429.512 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.6
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 · 14739966