Molecule card · MolClass #16042

1208608

1208608: 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: 16042
InChIKey: BJBDRDMKLXVHOW-UHFFFAOYSA-N
Canonical SMILES: Cc3cc(ccc3(Nc2nnc(c1ccccc1Cl)s2))Cl
Standard InChI: InChI=1S/C15H11Cl2N3S/c1-9-8-10(16)6-7-13(9)18-15-20-19-14(21-15)11-4-2-3-5-12(11)17/h2-8H,1H3,(H,18,20)
Stored Murcko scaffold: n1nc(sc1Nc2ccccc2)-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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.24 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.797; 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 · 1208608