Structure of molecule 24367

Molecule card · MolClass #24367

0800-0128

0800-0128: 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

Imported compound names
0800-0128Compound aggregation · compound_name
MolClass ID
24367
InChIKey
VJSFILHSXAPWOA-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc1nc(cs1)c2ccc3ccccc3(c2))c4ccccc4[N+](=O)[O-]
Standard InChI
InChI=1S/C20H13N3O3S/c24-19(16-7-3-4-8-18(16)23(25)26)22-20-21-17(12-27-20)15-10-9-13-5-1-2-6-14(13)11-15/h1-12H,(H,21,22,24)
Stored Murcko scaffold
n1c(scc1-c2ccc3ccccc3c2)N[CH]c4ccccc4

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
113.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
375.402 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.987
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.

  • Compound aggregation

    Dataset #16 · 0800-0128