Structure of molecule 27640

Molecule card · MolClass #27640

17386243

17386243: 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
17386243Antifungal Pump Inhibitors · compound_name
17386243Mitochondrial Fusion · compound_name
MolClass ID
27640
InChIKey
QEYYRLFQAWSBIA-UHFFFAOYSA-N
Canonical SMILES
CCN1CC3(C=CC(=O)C(C1)(C3(CC(=O)c2ccccc2))[N+](=O)[O-])[N+](=O)[O-]
Standard InChI
InChI=1S/C18H19N3O6/c1-2-19-11-17(20(24)25)9-8-16(23)18(12-19,21(26)27)15(17)10-14(22)13-6-4-3-5-7-13/h3-9,15H,2,10-12H2,1H3
Stored Murcko scaffold
c1ccc(cc1)[CH]CC2C3[CH]C=CC2CNC3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
123.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
373.361 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.594
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 · 17386243

  • Mitochondrial Fusion

    Dataset #19 · 17386243