Molecule card · MolClass #6138

NOCAS_M324

NOCAS_M324: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 6138
InChIKey: HTMIBDQKFHUPSX-UHFFFAOYSA-N
Canonical SMILES: CN1CCC(C1)CN4c2ccccc2Sc3ccccc34
Standard InChI: InChI=1S/C18H20N2S/c1-19-11-10-14(12-19)13-20-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)20/h2-9,14H,10-13H2,1H3
Stored Murcko scaffold: S1c2ccccc2N(c3ccccc13)CC4CNCC4

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 31.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.323; 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.

Toxicity Benchmark
Dataset #5 · NOCAS_M324
Ames Categorization
Dataset #6 · 1229-35-2