Structure of molecule 30806

Molecule card · MolClass #30806

24811345

24811345: 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
24811345Antifungal Pump Inhibitors · compound_name
24811345Mitochondrial Fusion · compound_name
MolClass ID
30806
InChIKey
OIVUGUIEOZIIPO-SHOYQAJCSA-N
Canonical SMILES
COc2ccccc2(NN=C(C#N)C(=N)N1CCOCC1)
Standard InChI
InChI=1S/C14H17N5O2/c1-20-13-5-3-2-4-11(13)17-18-12(10-15)14(16)19-6-8-21-9-7-19/h2-5,16-17H,6-9H2,1H3/b16-14?,18-12+
Stored Murcko scaffold
N(=C[CH]N1CCOCC1)Nc2ccccc2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
93.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
287.318 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.313
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 · 24811345

  • Mitochondrial Fusion

    Dataset #19 · 24811345