Molecule card · MolClass #18228

3024523

3024523: 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: 18228
InChIKey: XCINMKFZBVLNQE-UHFFFAOYSA-N
Canonical SMILES: Cc2c(C)sc(NC(=O)c1ccco1)c2C(C3CCCNC3)N4CCCC4
Standard InChI: InChI=1S/C21H23N3O2S/c1-14-15(2)27-21(23-20(25)17-8-6-12-26-17)18(14)19(24-10-3-4-11-24)16-7-5-9-22-13-16/h5-9,12-13,19H,3-4,10-11H2,1-2H3,(H,23,25)
Stored Murcko scaffold: n1cccc(c1)C(c2ccsc2N[CH]c3occc3)N4CCCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 86.61 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.811; 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 · 3024523