Molecule card · MolClass #15709

2067777

2067777: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 15709
InChIKey: ZJCLAZOWCPVCCC-UHFFFAOYSA-N
Canonical SMILES: CCCC(C)C2C(C#N)=C(N)OC=1CC(C)(C)CC(=O)C=12
Standard InChI: InChI=1S/C17H24N2O2/c1-5-6-10(2)14-11(9-18)16(19)21-13-8-17(3,4)7-12(20)15(13)14/h10,14H,5-8,19H2,1-4H3
Stored Murcko scaffold: O1C=CCC=2[CH]CCCC12

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.

7971908#31345
7973066#39633
7970101#41069

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 288.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.507; 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.

Auto-fluorescence Prediction
Dataset #13 · 2067777