Molecule card · MolClass #8935

54-11-5

54-11-5: 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: 8935
InChIKey: SNICXCGAKADSCV-SNVBAGLBSA-N
Canonical SMILES: CN2CCCC2(c1cccnc1)
Standard InChI: InChI=1S/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m1/s1
Stored Murcko scaffold: n1cccc(c1)C2NCCC2

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.

LOPAC 01090#739
NOCAS_M256#5256
24867513#9410
CN1CCCC1c1cccnc1.OC(C(O)C(O)=O)C(O)=O.OC(C(O)C(O)=O)C(O)=O#154016

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 16.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 162.232 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.13; 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.

Ames Categorization
Dataset #6 · 54-11-5