Molecule card · MolClass #17035

3122574

3122574: 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: 17035
InChIKey: RQIPKIYNBOLGMT-UHFFFAOYSA-N
Canonical SMILES: CC(C)C2C(=C(C)Nc1nc(nn12)SC)C(=O)Nc3ccccc3
Standard InChI: InChI=1S/C17H21N5OS/c1-10(2)14-13(15(23)19-12-8-6-5-7-9-12)11(3)18-16-20-17(24-4)21-22(14)16/h5-10,14H,1-4H3,(H,19,23)(H,18,20,21)
Stored Murcko scaffold: n1cnn2c1NC=C([CH]Nc3ccccc3)C2

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: 3; 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: 97.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 343.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.781; 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 · 3122574