Molecule card · MolClass #16581

3125402

3125402: 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: 16581
InChIKey: WNIHEOILBDVUEI-UHFFFAOYSA-N
Canonical SMILES: CC2CC(=O)N3NC(NC(C)C(=O)NCCCc1ccccc1)SC3(N2)
Standard InChI: InChI=1S/C18H21N5O2S/c1-12-11-15(24)23-18(20-12)26-17(22-23)21-13(2)16(25)19-10-6-9-14-7-4-3-5-8-14/h3-5,7-8,11,13H,6,9-10H2,1-2H3,(H,19,25)(H,21,22)
Stored Murcko scaffold: N=1C=C[CH]N2N=C(SC12)NC[CH]NCCCc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.458 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.935; 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 · 3125402