Molecule card · MolClass #13805

3011466

3011466: 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: 13805
InChIKey: WIMYFPKAIHZHDS-KRWDZBQOSA-N
Canonical SMILES: COc1ccc(cc1)c4nc2CCN(CCC(C)C)Cc2c3COC(C)Cc34
Standard InChI: InChI=1S/C24H32N2O2/c1-16(2)9-11-26-12-10-23-21(14-26)22-15-28-17(3)13-20(22)24(25-23)18-5-7-19(27-4)8-6-18/h5-8,16-17H,9-15H2,1-4H3/t17-/m0/s1
Stored Murcko scaffold: n1c(-c2ccccc2)c3c(c4c1CCNC4)COCC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 380.524 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.272; 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 · 3011466