Structure of molecule 18423

Molecule card · MolClass #18423

3121449

3121449: 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
18423
InChIKey
ZAUFWRCNUCMQOH-UHFFFAOYSA-N
Canonical SMILES
CCC(C)NC(=O)c1ccc(cc1)NC3=NC2CS(=O)(=O)CC2S3
Standard InChI
InChI=1S/C16H21N3O3S2/c1-3-10(2)17-15(20)11-4-6-12(7-5-11)18-16-19-13-8-24(21,22)9-14(13)23-16/h4-7,10,13-14H,3,8-9H2,1-2H3,(H,17,20)(H,18,19)
Stored Murcko scaffold
N1=C(SC2CSCC12)Nc3ccccc3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
121.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
367.489 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.15
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 · 3121449