Structure of molecule 7922

Molecule card · MolClass #7922

67-99-2

67-99-2: 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

MolClass ID
7922
InChIKey
FIVPIPIDMRVLAY-RBJBARPLSA-N
Canonical SMILES
CN2C(=O)C34(CC1=CC=CC(O)C1N4(C(=O)C2(CO)SS3))
Standard InChI
InChI=1S/C13H14N2O4S2/c1-14-10(18)12-5-7-3-2-4-8(17)9(7)15(12)11(19)13(14,6-16)21-20-12/h2-4,8-9,16-17H,5-6H2,1H3/t8-,9-,12+,13+/m0/s1
Stored Murcko scaffold
[N]1[CH]C23SSC1[CH]N3C4C(=CC=CC4)C2

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
131.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
326.394 g/mol
CDK 2.12 · 2026-08-19
XLogP
-2.142
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.

  • Ames Categorization

    Dataset #6 · 67-99-2

  • BetaCell Transdifferentiation

    Dataset #11 · 2082