Structure of molecule 15789

Molecule card · MolClass #15789

3027052

3027052: 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
15789
InChIKey
ASDSRQQQBCVSCY-JYRVWZFOSA-N
Canonical SMILES
Cc1ccc(cc1)c3nn(CCC(=O)O)cc3(C=C2C(=O)NC(=N)S2)
Standard InChI
InChI=1S/C17H16N4O3S/c1-10-2-4-11(5-3-10)15-12(8-13-16(24)19-17(18)25-13)9-21(20-15)7-6-14(22)23/h2-5,8-9H,6-7H2,1H3,(H,22,23)(H2,18,19,24)/b13-8-
Stored Murcko scaffold
n1[nH]cc(C=C2S[CH]N[CH]2)c1-c3ccccc3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
133.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.401 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.717
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 · 3027052