Structure of molecule 35290

Molecule card · MolClass #35290

14731964

14731964: 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
14731964Antifungal Pump Inhibitors · compound_name
MolClass ID
35290
InChIKey
GBJZQLYNRDBGTL-UHFFFAOYSA-N
Canonical SMILES
COc4ccc(OC)c(CNN2C(=O)c3ccccc3(N=C2(c1cccc(C)c1)))c4
Standard InChI
InChI=1S/C24H23N3O3/c1-16-7-6-8-17(13-16)23-26-21-10-5-4-9-20(21)24(28)27(23)25-15-18-14-19(29-2)11-12-22(18)30-3/h4-14,25H,15H2,1-3H3
Stored Murcko scaffold
N=1c2ccccc2[CH]N(NCc3ccccc3)C1c4ccccc4

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
63.16 Ų
CDK 2.12 · 2026-08-19
Molecular weight
401.459 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.326
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 · 14731964