Molecule card · MolClass #18238

1967685

1967685: 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: 18238
InChIKey: DIHPXPIWFPZDQM-UHFFFAOYSA-N
Canonical SMILES: O=C(OCCN1CNC(NC1)=S)N2CCC(O)(CC2)Cc3ccccc3
Standard InChI: InChI=1S/C18H26N4O3S/c23-17(25-11-10-21-13-19-16(26)20-14-21)22-8-6-18(24,7-9-22)12-15-4-2-1-3-5-15/h1-5,24H,6-14H2,(H2,19,20,26)
Stored Murcko scaffold: O([CH]N1CCC(Cc2ccccc2)CC1)CCN3CN[CH]NC3

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.374; 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 · 1967685