Structure of molecule 31105

Molecule card · MolClass #31105

862993

862993: 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
862993Antifungal Pump Inhibitors · compound_name
862993Mitochondrial Fusion · compound_name
MolClass ID
31105
InChIKey
CVNOOQRXKCWLOK-UHFFFAOYSA-N
Canonical SMILES
CN4C(=O)c3c(cn(Cc1cccnc1)c3(c2ccccc2))N(C)C4(=O)
Standard InChI
InChI=1S/C20H18N4O2/c1-22-16-13-24(12-14-7-6-10-21-11-14)18(15-8-4-3-5-9-15)17(16)19(25)23(2)20(22)26/h3-11,13H,12H2,1-2H3
Stored Murcko scaffold
n1cnc2cn(c(-c3ccccc3)c2c1)Cc4cnccc4

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
58.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
346.383 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.679
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 · 862993

  • Mitochondrial Fusion

    Dataset #19 · 862993