Structure of molecule 12755

Molecule card · MolClass #12755

1645812

1645812: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
856350Antifungal Pump Inhibitors · compound_name
856350Mitochondrial Fusion · compound_name
MolClass ID
12755
InChIKey
CZELXTIDAORWAB-UHFFFAOYSA-N
Canonical SMILES
CC(C)NCC(O)Cn4c5ccccc5(c3CCc2c(cnn2(c1ccccc1))c34)
Standard InChI
InChI=1S/C25H28N4O/c1-17(2)26-14-19(30)16-28-23-11-7-6-10-20(23)21-12-13-24-22(25(21)28)15-27-29(24)18-8-4-3-5-9-18/h3-11,15,17,19,26,30H,12-14,16H2,1-2H3
Stored Murcko scaffold
n1cc2-c3[nH]c4ccccc4c3CCc2n1-c5ccccc5

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
55.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
400.517 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.084
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Xenopus Actin Polymerization

    Dataset #12 · 1645812

  • Antifungal Pump Inhibitors

    Dataset #18 · 856350

  • Mitochondrial Fusion

    Dataset #19 · 856350