Structure of molecule 16189

Molecule card · MolClass #16189

1946201

1946201: 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
16189
InChIKey
RETVFDZIOPXWOD-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)N3C(=O)c4c2CCCCc2sc4(NC3(NNC(C)=O))
Standard InChI
InChI=1S/C19H20N4O3S/c1-11(24)21-22-19-20-17-16(14-5-3-4-6-15(14)27-17)18(25)23(19)12-7-9-13(26-2)10-8-12/h7-10H,3-6H2,1-2H3,(H,20,22)(H,21,24)
Stored Murcko scaffold
N1=CN([CH]c2c1sc3c2CCCC3)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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
95.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.454 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.623
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 · 1946201