Structure of molecule 26549

Molecule card · MolClass #26549

857215

857215: 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
857215Antifungal Pump Inhibitors · compound_name
857215Mitochondrial Fusion · compound_name
MolClass ID
26549
InChIKey
IJQJQTPKJQUPBB-UHFFFAOYSA-N
Canonical SMILES
Cc2ccc3nc4c(O)n(CCN1CCNCC1)cnc4(c3(c2))
Standard InChI
InChI=1S/C17H21N5O/c1-12-2-3-14-13(10-12)15-16(20-14)17(23)22(11-19-15)9-8-21-6-4-18-5-7-21/h2-3,10-11,18,23H,4-9H2,1H3
Stored Murcko scaffold
n1cn(cc-2nc3ccccc3c12)CCN4CCNCC4

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
66.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
311.382 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.807
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 · 857215

  • Mitochondrial Fusion

    Dataset #19 · 857215