Molecule card · MolClass #11580

2022604

2022604: 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: 11580
InChIKey: DLGDASDSZUSWLV-BXWFABGCSA-N
Canonical SMILES: CCOC2OC(=CC(c1ccsc1)C2(CCCO))C(=O)N3CCOCC3
Standard InChI: InChI=1S/C19H27NO5S/c1-2-24-19-15(4-3-8-21)16(14-5-11-26-13-14)12-17(25-19)18(22)20-6-9-23-10-7-20/h5,11-13,15-16,19,21H,2-4,6-10H2,1H3/t15-,16-,19-/m0/s1
Stored Murcko scaffold: O1C([CH]N2CCOCC2)=CC(c3cscc3)CC1

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.488 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.612; 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.

Chembank Cell Cycle Inhibitor Screen
Dataset #10 · 2022604