Structure of molecule 29778

Molecule card · MolClass #29778

14743240

14743240: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14743240Antifungal Pump Inhibitors · compound_name
14743240Mitochondrial Fusion · compound_name
MolClass ID
29778
InChIKey
FXMVWZTXUFSOCC-UHFFFAOYSA-N
Canonical SMILES
CC4(C)(Cc2c(cnn2(c1ccccc1))C(O)=C4(N=NC(=O)c3ccccc3(O)))
Standard InChI
InChI=1S/C22H20N4O3/c1-22(2)12-17-16(13-23-26(17)14-8-4-3-5-9-14)19(28)20(22)24-25-21(29)15-10-6-7-11-18(15)27/h3-11,13,27-28H,12H2,1-2H3
Stored Murcko scaffold
N(=NC1=Cc2cnn(-c3ccccc3)c2CC1)[CH]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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
100.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
388.42 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.02
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 · 14743240

  • Mitochondrial Fusion

    Dataset #19 · 14743240