Molecule card · MolClass #16820

1712761

1712761: 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: 16820
InChIKey: MAMZGGGCNXRZDQ-UHFFFAOYSA-N
Canonical SMILES: C=CCN2C(=O)c4c1CCCCc1sc4(NC2SCc3ccc(cc3)C(=O)NCCO)
Standard InChI: InChI=1S/C23H25N3O3S2/c1-2-12-26-22(29)19-17-5-3-4-6-18(17)31-21(19)25-23(26)30-14-15-7-9-16(10-8-15)20(28)24-11-13-27/h2,7-10,27H,1,3-6,11-14H2,(H,24,28)
Stored Murcko scaffold: N1=C(SCc2ccccc2)N[CH]c3c1sc4c3CCCC4

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.

OCCNC(=O)c1ccc(CSC2NC(=O)c3c4CCCCc4sc3N=2)cc1#151172

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.94 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 455.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.374; 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 · 1712761