Structure of molecule 27474

Molecule card · MolClass #27474

17511024

17511024: 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
17511024Antifungal Pump Inhibitors · compound_name
17511024Mitochondrial Fusion · compound_name
MolClass ID
27474
InChIKey
QYMKNXONXJPRSW-UHFFFAOYSA-N
Canonical SMILES
C[N+]3(C)(CC2(CC=C(Oc1ccccc1)C(C2)(C3)[N+](=O)[O-])[N+](=O)[O-])
Standard InChI
InChI=1S/C16H20N3O5/c1-19(2)11-15(17(20)21)9-8-14(16(10-15,12-19)18(22)23)24-13-6-4-3-5-7-13/h3-8H,9-12H2,1-2H3/q+1
Stored Murcko scaffold
O(c1ccccc1)C2=CCC3C[NH2+]CC2C3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
95.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
334.348 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.731
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 · 17511024

  • Mitochondrial Fusion

    Dataset #19 · 17511024