Structure of molecule 26987

Molecule card · MolClass #26987

860796

860796: 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
860796Antifungal Pump Inhibitors · compound_name
860796Mitochondrial Fusion · compound_name
MolClass ID
26987
InChIKey
NZFBQAOSXCDGTK-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C4NC=2CCCC=2C3(C#N)(C4(C#N)(C(N)=NC3(OC)(OC)))
Standard InChI
InChI=1S/C21H23N5O3/c1-27-14-9-7-13(8-10-14)17-19(11-22)18(24)26-21(28-2,29-3)20(19,12-23)15-5-4-6-16(15)25-17/h7-10,17,25H,4-6H2,1-3H3,(H2,24,26)
Stored Murcko scaffold
N1=CC2C(NC3=C(CCC3)C2C1)c4ccccc4

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
125.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
393.44 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.042
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 · 860796

  • Mitochondrial Fusion

    Dataset #19 · 860796