Structure of molecule 17735

Molecule card · MolClass #17735

1332028

1332028: 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
17735
InChIKey
JUVHZESVNFKRLS-UHFFFAOYSA-N
Canonical SMILES
O=C(Nc2c3CSCc3(nn2(c1ccccc1)))c4ccccc4
Standard InChI
InChI=1S/C18H15N3OS/c22-18(13-7-3-1-4-8-13)19-17-15-11-23-12-16(15)20-21(17)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,19,22)
Stored Murcko scaffold
n1c2c(c(N[CH]c3ccccc3)n1-c4ccccc4)CSC2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
72.22 Ų
CDK 2.12 · 2026-08-19
Molecular weight
321.398 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.539
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 · 1332028