Molecule card · MolClass #16727

1987565

1987565: 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: 16727
InChIKey: HRMKTWASHQZVBO-UHFFFAOYSA-N
Canonical SMILES: CC1CCCC(N1)NC(=O)CSC3C4CCCCC4(Nc2ccccc23)
Standard InChI: InChI=1S/C21H21N3OS/c1-14-7-6-12-19(22-14)24-20(25)13-26-21-15-8-2-4-10-17(15)23-18-11-5-3-9-16(18)21/h2,4,6-8,10,12H,3,5,9,11,13H2,1H3,(H,22,24,25)
Stored Murcko scaffold: n1ccccc1N[CH]CSc2c3ccccc3nc4c2CCCC4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 80.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 363.478 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.428; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1987565