Molecule card · MolClass #15108

1982573

1982573: 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: 15108
InChIKey: HAIYOSQHRUYZBR-PWKSQPCKSA-N
Canonical SMILES: CC34(CCC(=O)C=C4(CC=C2C3(CCC1(C)(C2(CCC1(O)(C#N))))))
Standard InChI: InChI=1S/C20H25NO2/c1-18-8-5-14(22)11-13(18)3-4-15-16(18)6-9-19(2)17(15)7-10-20(19,23)12-21/h4,11,16-17,23H,3,5-10H2,1-2H3/t16?,17?,18-,19-,20-/m0/s1
Stored Murcko scaffold: C=1[CH]CCC2C1CC=C3C2CCC4CCCC34

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 311.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.995; 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 · 1982573