Molecule card · MolClass #18045

1364492

1364492: 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: 18045
InChIKey: POTYJFCJQFUQMQ-UHFFFAOYSA-N
Canonical SMILES: Nc5c3c(nc1CCCCc1c3(c2ccco2))sc5(C(=O)NCc4ccccc4)
Standard InChI: InChI=1S/C23H21N3O2S/c24-20-19-18(17-11-6-12-28-17)15-9-4-5-10-16(15)26-23(19)29-21(20)22(27)25-13-14-7-2-1-3-8-14/h1-3,6-8,11-12H,4-5,9-10,13,24H2,(H,25,27)
Stored Murcko scaffold: n1c2sc([CH]NCc3ccccc3)cc2c(-c4occc4)c5c1CCCC5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 403.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.593; 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 · 1364492