Molecule card · MolClass #18180

1658153

1658153: 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: 18180
InChIKey: ORXLTNWMGBMAJD-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(CCNC(=O)CSC3Nc1ccccc1C(=O)N3(NC(=O)c2cccs2))cc4(OC)
Standard InChI: InChI=1S/C25H24N4O5S2/c1-33-19-10-9-16(14-20(19)34-2)11-12-26-22(30)15-36-25-27-18-7-4-3-6-17(18)24(32)29(25)28-23(31)21-8-5-13-35-21/h3-10,13-14H,11-12,15H2,1-2H3,(H,26,30)(H,28,31)
Stored Murcko scaffold: N1=C(SC[CH]NCCc2ccccc2)N([CH]c3ccccc13)N[CH]c4sccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 524.615 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.208; 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 · 1658153