Structure of molecule 29454

Molecule card · MolClass #29454

863875

863875: 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
863875Antifungal Pump Inhibitors · compound_name
MolClass ID
29454
InChIKey
KFGBUBWZEZNQET-UHFFFAOYSA-N
Canonical SMILES
CCN6C(=O)C4(Nc1ccccc1c3nc2ccccc2n34)(c5cc(ccc56)OC)
Standard InChI
InChI=1S/C24H20N4O2/c1-3-27-20-13-12-15(30-2)14-17(20)24(23(27)29)26-18-9-5-4-8-16(18)22-25-19-10-6-7-11-21(19)28(22)24/h4-14,26H,3H2,1-2H3
Stored Murcko scaffold
[N]1[CH]C2(Nc3ccccc3-c4nc5ccccc5n42)c6ccccc16

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
59.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
396.442 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.964
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 · 863875