Structure of molecule 31007

Molecule card · MolClass #31007

24806959

24806959: 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
24806959Antifungal Pump Inhibitors · compound_name
24806959Mitochondrial Fusion · compound_name
MolClass ID
31007
InChIKey
VXVTVODYHMNREZ-UHFFFAOYSA-N
Canonical SMILES
COC(OC)C36(c1ccccc1C(c2ccccc23)C5C(=O)N(c4cccnc4)C(=O)C56)
Standard InChI
InChI=1S/C26H22N2O4/c1-31-25(32-2)26-18-11-5-3-9-16(18)20(17-10-4-6-12-19(17)26)21-22(26)24(30)28(23(21)29)15-8-7-13-27-14-15/h3-14,20-22,25H,1-2H3
Stored Murcko scaffold
n1cccc(c1)N2[CH]C3C([CH]2)C4c5ccccc5C3c6ccccc64

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
68.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
426.465 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.979
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 · 24806959

  • Mitochondrial Fusion

    Dataset #19 · 24806959