Structure of molecule 28100

Molecule card · MolClass #28100

857077

857077: 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
857077Antifungal Pump Inhibitors · compound_name
857077Mitochondrial Fusion · compound_name
MolClass ID
28100
InChIKey
UBCFHBDMRZSAFC-UHFFFAOYSA-N
Canonical SMILES
COC(=O)CN3C(=O)C1(OCCCO1)c2ccccc23
Standard InChI
InChI=1S/C14H15NO5/c1-18-12(16)9-15-11-6-3-2-5-10(11)14(13(15)17)19-7-4-8-20-14/h2-3,5-6H,4,7-9H2,1H3
Stored Murcko scaffold
[N]1[CH]C2(OCCCO2)c3ccccc13

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
65.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
277.273 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.342
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 · 857077

  • Mitochondrial Fusion

    Dataset #19 · 857077