Molecule card · MolClass #17963

1947870

1947870: 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: 17963
InChIKey: KTJGGQHNNCLRND-QQTULTPQSA-N
Canonical SMILES: O=C(CSc2nc1ccccc1s2)NN=C5c3ccccc3N(CN4CCCC4)C5(=O)
Standard InChI: InChI=1S/C22H21N5O2S2/c28-19(13-30-22-23-16-8-2-4-10-18(16)31-22)24-25-20-15-7-1-3-9-17(15)27(21(20)29)14-26-11-5-6-12-26/h1-4,7-10H,5-6,11-14H2,(H,24,28)/b25-20-
Stored Murcko scaffold: N(N[CH]CSc1nc2ccccc2s1)=C3[CH]N(c4ccccc34)CN5CCCC5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 131.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.567 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.912; 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 · 1947870