Molecule card · MolClass #16231

1469846

1469846: 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: 16231
InChIKey: HSCVZPCDQYGRPX-UHFFFAOYSA-N
Canonical SMILES: Cn1nnnc1SCC(=O)Nc3ccc4nc(SCc2ccccc2Cl)sc4(c3)
Standard InChI: InChI=1S/C18H15ClN6OS3/c1-25-17(22-23-24-25)27-10-16(26)20-12-6-7-14-15(8-12)29-18(21-14)28-9-11-4-2-3-5-13(11)19/h2-8H,9-10H2,1H3,(H,20,26)
Stored Murcko scaffold: n1n[nH]c(n1)SC[CH]Nc2ccc3nc(sc3c2)SCc4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 164.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 463.003 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.271; 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 · 1469846