Molecule card · MolClass #16615

3043427

3043427: 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: 16615
InChIKey: RKOJOYSLQPODSI-UHFFFAOYSA-N
Canonical SMILES: Cn5nc(C(=O)NC2CCCc1ccccc12)c4CSc3ccccc3c45
Standard InChI: InChI=1S/C22H21N3OS/c1-25-21-16-10-4-5-12-19(16)27-13-17(21)20(24-25)22(26)23-18-11-6-8-14-7-2-3-9-15(14)18/h2-5,7,9-10,12,18H,6,8,11,13H2,1H3,(H,23,26)
Stored Murcko scaffold: n1[nH]c2-c3ccccc3SCc2c1[CH]NC4c5ccccc5CCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.537; 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 · 3043427