Molecule card · MolClass #18162

1636423

1636423: 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: 18162
InChIKey: QEINSXWZWOXCGF-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)CN6C(=O)C3C(c4ccccc4(CC23(CCCCC2)))n5c6(nnc5SC(C)C)
Standard InChI: InChI=1S/C29H32N4O2S/c1-19(2)36-28-31-30-27-32(18-20-11-13-22(35-3)14-12-20)26(34)24-25(33(27)28)23-10-6-5-9-21(23)17-29(24)15-7-4-8-16-29/h5-6,9-14,19H,4,7-8,15-18H2,1-3H3
Stored Murcko scaffold: n1nc2n(c1)C=3c4ccccc4CC5(C3[CH]N2Cc6ccccc6)CCCCC5

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: 2; 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: 77.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 500.657 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.726; 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 · 1636423