Molecule card · MolClass #3764

153260-24-3

153260-24-3: 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: 3764
InChIKey: BAHUCMQZRKBOSK-UHFFFAOYSA-N
Canonical SMILES: Nc2nc1C3CCCNC3(CCc1s2)
Standard InChI: InChI=1S/C10H15N3S/c11-10-13-9-6-2-1-5-12-7(6)3-4-8(9)14-10/h6-7,12H,1-5H2,(H2,11,13)
Stored Murcko scaffold: n1csc2c1C3CCCNC3CC2

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 209.313 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.01; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 153260-24-3