Structure of molecule 29144

Molecule card · MolClass #29144

24812456

24812456: 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
24812456Antifungal Pump Inhibitors · compound_name
24812456Mitochondrial Fusion · compound_name
MolClass ID
29144
InChIKey
QLCVVLDQCWMGQX-UHFFFAOYSA-N
Canonical SMILES
Cc1ccccc1C3N4CCCC4(C(=O)N3(c2nccs2))
Standard InChI
InChI=1S/C16H17N3OS/c1-11-5-2-3-6-12(11)14-18-9-4-7-13(18)15(20)19(14)16-17-8-10-21-16/h2-3,5-6,8,10,13-14H,4,7,9H2,1H3
Stored Murcko scaffold
n1ccsc1N2[CH]C3N(CCC3)C2c4ccccc4

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
2
CDK 2.12 · 2026-08-19
Topological polar surface area
64.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
299.392 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.301
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 · 24812456

  • Mitochondrial Fusion

    Dataset #19 · 24812456