Structure of molecule 30290

Molecule card · MolClass #30290

860188

860188: 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
860188Antifungal Pump Inhibitors · compound_name
860188Mitochondrial Fusion · compound_name
MolClass ID
30290
InChIKey
ACHYNZGQYRJFBC-NRFANRHFSA-N
Canonical SMILES
CCCCOC(=O)C4=C(N)OC=1CCCC(=O)C=1C34(C(=O)Nc2ccccc23)
Standard InChI
InChI=1S/C21H22N2O5/c1-2-3-11-27-19(25)17-18(22)28-15-10-6-9-14(24)16(15)21(17)12-7-4-5-8-13(12)23-20(21)26/h4-5,7-8H,2-3,6,9-11,22H2,1H3,(H,23,26)/t21-/m0/s1
Stored Murcko scaffold
O1C=CC2([CH]Nc3ccccc32)C=4[CH]CCCC14

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
7
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
107.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
382.411 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.581
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 · 860188

  • Mitochondrial Fusion

    Dataset #19 · 860188