Molecule card · MolClass #150761

CC1=CC(=O)C=C(C)C1(C)C

CC1=CC(=O)C=C(C)C1(C)C: molecular structure, identifiers, source datasets and 1 saved model results in MolClass.

0 source records · 1 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 150761
InChIKey: RHIYIMQPIGYWEK-UHFFFAOYSA-N
Canonical SMILES: O=C1C=C(C)C(C(=C1)C)(C)C
Standard InChI: InChI=1S/C10H14O/c1-7-5-9(11)6-8(2)10(7,3)4/h5-6H,1-4H3
Stored Murcko scaffold: [CH]1C=CCC=C1

Registry normalization: IMPORTED_CDK_2_12. 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.

13154-57-9#4957
14740872#27853
14719099#38736

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-10-11
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-11
Rotatable bonds: 0; CDK 2.12 · 2026-10-11
Topological polar surface area: 17.07 Å²; CDK 2.12 · 2026-10-11
Molecular weight: 150.218 g/mol; CDK 2.12 · 2026-10-11
XLogP: 2.314; CDK 2.12 · 2026-10-11

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 66.3%
Applicability domain: Outside domain
Scaffold similarity: 43.2%

Recorded 2026-10-11

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.