Molecule card · MolClass #8897

3048-64-4

3048-64-4: 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: 8897
InChIKey: INYHZQLKOKTDAI-PSGOWDBMSA-N
Canonical SMILES: C=CC2CC1C=CC2(C1)
Standard InChI: InChI=1S/C9H12/c1-2-8-5-7-3-4-9(8)6-7/h2-4,7-9H,1,5-6H2/t7-,8?,9-/m1/s1
Stored Murcko scaffold: C1=CC2CCC1C2

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.

3048-64-4#4039
2550-75-6#5382
NOCAS_M343#5604
115-28-6#8875
2550-75-6#8895
1269670#18088
3715694#26271
851205#27611
857069#29303
26729436#29834
14727961#46246

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 0; 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: 0 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 120.192 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.704; 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 · 3048-64-4