Molecule card · MolClass #15352

1972404

1972404: 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: 15352
InChIKey: MWFVJIFXPFCJCE-UHFFFAOYSA-N
Canonical SMILES: O=C5c1ccccc1C(=O)N5(CSc4ncnc3c4(c2CCCCc2s3))
Standard InChI: InChI=1S/C19H15N3O2S2/c23-18-11-5-1-2-6-12(11)19(24)22(18)10-25-16-15-13-7-3-4-8-14(13)26-17(15)21-9-20-16/h1-2,5-6,9H,3-4,7-8,10H2
Stored Murcko scaffold: n1cnc(SCn2cc3ccccc3c2)c4c1sc5c4CCCC5

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.474 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.176; 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 · 1972404