Structure of molecule 15431

Molecule card · MolClass #15431

1983135

1983135: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID
15431
InChIKey
UPCQMQBWSIQPAJ-UHFFFAOYSA-N
Canonical SMILES
C=CCSC4=NC(C)(C)CC2(CC(c1ccccc1)c3c(C)cc(O)cc3(O2))(N4)
Standard InChI
InChI=1S/C24H28N2O2S/c1-5-11-29-22-25-23(3,4)15-24(26-22)14-19(17-9-7-6-8-10-17)21-16(2)12-18(27)13-20(21)28-24/h5-10,12-13,19,27H,1,11,14-15H2,2-4H3,(H,25,26)
Stored Murcko scaffold
N1=CNC2(Oc3ccccc3C(c4ccccc4)C2)CC1

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
79.15 Ų
CDK 2.12 · 2026-08-19
Molecular weight
408.558 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.101
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 · 1983135