Structure of molecule 27089

Molecule card · MolClass #27089

26725509

26725509: 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
26725509Antifungal Pump Inhibitors · compound_name
MolClass ID
27089
InChIKey
DNGPMQFGLGNMBH-KLRAXDNASA-N
Canonical SMILES
COC(=O)C1CC34(C(N1)=NC(C(=O)OC)=C(C(=O)OC)C4(Nc2ccccc23))
Standard InChI
InChI=1S/C19H19N3O6/c1-26-15(23)11-8-19-9-6-4-5-7-10(9)20-14(19)12(16(24)27-2)13(17(25)28-3)22-18(19)21-11/h4-7,11,14,20H,8H2,1-3H3,(H,21,22)/t11-,14-,19-/m0/s1
Stored Murcko scaffold
N=1C=CC2Nc3ccccc3C42C1NCC4

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
115.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
385.371 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.331
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 · 26725509