Structure of molecule 18053

Molecule card · MolClass #18053

1494647

1494647: 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
7976101Mitochondrial Fusion · compound_name
MolClass ID
18053
InChIKey
GCKPUOAMETYQMT-UHFFFAOYSA-N
Canonical SMILES
CC2C(C(=O)N(c1ccccc1)N2(C))N5C(=O)CSC45(C(=O)Nc3ccccc34)
Standard InChI
InChI=1S/C21H18N4O3S/c1-13-18(19(27)25(23(13)2)14-8-4-3-5-9-14)24-17(26)12-29-21(24)15-10-6-7-11-16(15)22-20(21)28/h3-11H,12H2,1-2H3,(H,22,28)
Stored Murcko scaffold
S1C[CH]N(C2=CNN([CH]2)c3ccccc3)C14[CH]Nc5ccccc54

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
91.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
406.46 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.035
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1494647

  • Mitochondrial Fusion

    Dataset #19 · 7976101