Structure of molecule 18258

Molecule card · MolClass #18258

1987796

1987796: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
7964912Antifungal Pump Inhibitors · compound_name
7964912Mitochondrial Fusion · compound_name
MolClass ID
18258
InChIKey
YGVJIWOUUZVPAG-UHFFFAOYSA-N
Canonical SMILES
COc3ccc(CCNC(=O)c1cc2ccccn2(n1))c(OC)c3(OC)
Standard InChI
InChI=1S/C19H21N3O4/c1-24-16-8-7-13(17(25-2)18(16)26-3)9-10-20-19(23)15-12-14-6-4-5-11-22(14)21-15/h4-8,11-12H,9-10H2,1-3H3,(H,20,23)
Stored Murcko scaffold
n1c([CH]NCCc2ccccc2)cc3ccccn13

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
74.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
355.388 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.156
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1987796

  • Antifungal Pump Inhibitors

    Dataset #18 · 7964912

  • Mitochondrial Fusion

    Dataset #19 · 7964912