Molecule card · MolClass #14836

1975859

1975859: 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: 14836
InChIKey: MOJOKKYDZNRRHH-UHFFFAOYSA-N
Canonical SMILES: NN4C=NN1C4(NN=C1SCC(=O)Nc3nnc(SCC(=O)Nc2ccc(c(c2)Cl)Cl)s3)
Standard InChI: InChI=1S/C15H14Cl2N10O2S3/c16-8-2-1-7(3-9(8)17)20-10(28)5-31-15-25-22-12(32-15)21-11(29)4-30-14-24-23-13-26(18)6-19-27(13)14/h1-3,6,13,23H,4-5,18H2,(H,20,28)(H,21,22,29)
Stored Murcko scaffold: n1nc(sc1SC[CH]Nc2ccccc2)N[CH]CSC3=NNC4NC=NN34

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 232.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 533.442 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.684; 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 · 1975859