Structure of molecule 12509

Molecule card · MolClass #12509

1517971

1517971: 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
14730685Antifungal Pump Inhibitors · compound_name
14730685Mitochondrial Fusion · compound_name
MolClass ID
12509
InChIKey
WKVSCLGDEICIQO-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)Sc2ccc3nc1CCCCc1n3(c2)
Standard InChI
InChI=1S/C15H20N2S/c1-15(2,3)18-11-8-9-14-16-12-6-4-5-7-13(12)17(14)10-11/h8-10H,4-7H2,1-3H3
Stored Murcko scaffold
n1c2ccccn2c3c1CCCC3

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
0
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
42.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
260.399 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.696
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.

  • Xenopus Actin Polymerization

    Dataset #12 · 1517971

  • Antifungal Pump Inhibitors

    Dataset #18 · 14730685

  • Mitochondrial Fusion

    Dataset #19 · 14730685