Structure of molecule 30291

Molecule card · MolClass #30291

17416034

17416034: 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
17416034Antifungal Pump Inhibitors · compound_name
17416034Mitochondrial Fusion · compound_name
MolClass ID
30291
InChIKey
KIVUUBNESBDMRQ-IBLBWARMSA-N
Canonical SMILES
C=CCOC(=O)C2=C(C)N=C(C)C(=C(O)OCC=C)C2(C=Cc1ccccc1)
Standard InChI
InChI=1S/C23H25NO4/c1-5-14-27-22(25)20-16(3)24-17(4)21(23(26)28-15-6-2)19(20)13-12-18-10-8-7-9-11-18/h5-13,19,25H,1-2,14-15H2,3-4H3/b13-12+,22-20+
Stored Murcko scaffold
N=1C=CC([CH]C1)C=Cc2ccccc2

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
9
CDK 2.12 · 2026-08-19
Topological polar surface area
68.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
379.45 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.585
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 · 17416034

  • Mitochondrial Fusion

    Dataset #19 · 17416034