Structure of molecule 29378

Molecule card · MolClass #29378

14743266

14743266: 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
14743266Antifungal Pump Inhibitors · compound_name
14743266Mitochondrial Fusion · compound_name
MolClass ID
29378
InChIKey
NPPGCKAKGQTIMX-UHFFFAOYSA-N
Canonical SMILES
CCOc1ccc(cc1)N4CN3C(=O)CC(c2ccco2)C(C#N)=C3SC4
Standard InChI
InChI=1S/C20H19N3O3S/c1-2-25-15-7-5-14(6-8-15)22-12-23-19(24)10-16(18-4-3-9-26-18)17(11-21)20(23)27-13-22/h3-9,16H,2,10,12-13H2,1H3
Stored Murcko scaffold
o1cccc1C2C=C3SCN(c4ccccc4)CN3[CH]C2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
95.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
381.45 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.338
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 · 14743266

  • Mitochondrial Fusion

    Dataset #19 · 14743266