Molecule card · MolClass #17029

3034456

3034456: 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: 17029
InChIKey: CJCJISDKRMHNCT-UHFFFAOYSA-N
Canonical SMILES: CN(CC(=O)NCC1CCCCN1)S(=O)(=O)C2CC(CNC2(N))Br
Standard InChI: InChI=1S/C14H16BrN5O3S/c1-20(9-13(21)18-8-11-4-2-3-5-17-11)24(22,23)12-6-10(15)7-19-14(12)16/h2-7H,8-9H2,1H3,(H2,16,19)(H,18,21)
Stored Murcko scaffold: n1cccc(SNC[CH]NCc2ncccc2)c1

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 126.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 414.279 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.736; 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 · 3034456