Structure of molecule 29489

Molecule card · MolClass #29489

24808555

24808555: 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
24808555Antifungal Pump Inhibitors · compound_name
24808555Mitochondrial Fusion · compound_name
MolClass ID
29489
InChIKey
DQZJUYCSCDLQCB-UHFFFAOYSA-N
Canonical SMILES
CCCC2=Nc3c1cc4COC(C)(C)Cc4(nc1sc3(C(=O)N2(CCN(CC)CC)))
Standard InChI
InChI=1S/C23H32N4O2S/c1-6-9-18-25-19-16-12-15-14-29-23(4,5)13-17(15)24-21(16)30-20(19)22(28)27(18)11-10-26(7-2)8-3/h12H,6-11,13-14H2,1-5H3
Stored Murcko scaffold
n1cnc2c(sc3nc4c(cc32)COCC4)c1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
86.27 Ų
CDK 2.12 · 2026-08-19
Molecular weight
428.593 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.504
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 · 24808555

  • Mitochondrial Fusion

    Dataset #19 · 24808555