Molecule card · MolClass #16334

1974925

1974925: 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: 16334
InChIKey: DSVATZUQXOPCMH-KGENOOAVSA-N
Canonical SMILES: CC3CCCN4C(=O)C(C=C2C(=O)N(Cc1ccco1)C(=S)S2)C(NC34)N(C)Cc5ccccc5
Standard InChI: InChI=1S/C26H22N4O3S2/c1-17-8-6-12-29-22(17)27-23(28(2)15-18-9-4-3-5-10-18)20(24(29)31)14-21-25(32)30(26(34)35-21)16-19-11-7-13-33-19/h3-14H,15-16H2,1-2H3/b21-14+
Stored Murcko scaffold: N1=C2C=CC=CN2[CH]C(C=C3S[CH]N([CH]3)Cc4occc4)=C1NCc5ccccc5

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 502.611 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.315; 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 · 1974925