Structure of molecule 34674

Molecule card · MolClass #34674

24804033

24804033: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
24804033Antifungal Pump Inhibitors · compound_name
24804033Mitochondrial Fusion · compound_name
MolClass ID
34674
InChIKey
BNTTYXJVGBFOOR-XDHOZWIPSA-N
Canonical SMILES
COC(=O)C3=C(C)N(c1cc(C)cc(C)c1)C(=Cc2ccc(O)cc2)C3(=O)
Standard InChI
InChI=1S/C22H21NO4/c1-13-9-14(2)11-17(10-13)23-15(3)20(22(26)27-4)21(25)19(23)12-16-5-7-18(24)8-6-16/h5-12,24H,1-4H3/b19-12+
Stored Murcko scaffold
c1ccc(cc1)C=C2[CH]C=CN2c3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
66.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
363.407 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.814
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 · 24804033

  • Mitochondrial Fusion

    Dataset #19 · 24804033