Structure of molecule 31231

Molecule card · MolClass #31231

24819388

24819388: 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
24819388Antifungal Pump Inhibitors · compound_name
24819388Mitochondrial Fusion · compound_name
MolClass ID
31231
InChIKey
XVSSSZTXPJZHMA-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)N4C(=O)C2CCCN2C4(c3ccc(C)o3)
Standard InChI
InChI=1S/C18H20N2O3/c1-12-5-10-16(23-12)17-19-11-3-4-15(19)18(21)20(17)13-6-8-14(22-2)9-7-13/h5-10,15,17H,3-4,11H2,1-2H3
Stored Murcko scaffold
o1cccc1C2N([CH]C3N2CCC3)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
3
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
45.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
312.364 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.14
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 · 24819388

  • Mitochondrial Fusion

    Dataset #19 · 24819388